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ASINEX-ZINC00923255

 MMsINC code: MMs00222242
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C)c1ccc(cc1C)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C24H21N3O4/c1-15-11-17(7-8-19(15)31-2)22(28)20-21(18-6-4-10-26-13-18)27(24(30)23(20)29)14-16-5-3-9-25-12-16/h3-13,21,29H,14H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.32507  SlogP: 3.93402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145322  Sterimol/B1: 3.18602  Sterimol/B2: 4.39701  Sterimol/B3: 5.97553
  Sterimol/B4: 6.46422  Sterimol/L: 17.0326 
 
 Surface and Volume Properties
  Accessible surface: 636.845  Positive charged surface: 439.381  Negative charged surface: 197.464  Volume: 388.625
  Hydrophobic surface: 494.645  Hydrophilic surface: 142.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00222245
ASINEX-ZINC00923255


MMs00222243
ASINEX-ZINC00923255


MMs00222244
ASINEX-ZINC00923255