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ASINEX-ZINC00797984

 MMsINC code: MMs00168647
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(CC)c1cc(ccc1)C(=O)C1C(N(Cc2ccncc2)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C24H21N3O4/c1-2-31-19-7-3-5-17(13-19)22(28)20-21(18-6-4-10-26-14-18)27(24(30)23(20)29)15-16-8-11-25-12-9-16/h3-14,20-21H,2,15H2,1H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.39015  SlogP: 3.3889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118896  Sterimol/B1: 3.47532  Sterimol/B2: 4.59115  Sterimol/B3: 5.99366
  Sterimol/B4: 8.62759  Sterimol/L: 16.9854 
 
 Surface and Volume Properties
  Accessible surface: 680.497  Positive charged surface: 435.598  Negative charged surface: 244.899  Volume: 391.75
  Hydrophobic surface: 523.685  Hydrophilic surface: 156.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00168648
ASINEX-ZINC00797984


MMs00168650
ASINEX-ZINC00797984


MMs00168649
ASINEX-ZINC00797984


MMs00168651
ASINEX-ZINC00797984