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ASINEX-ZINC04869733

 MMsINC code: MMs00390312
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(cc1C)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-16-13-19(10-11-20(16)31-2)23(28)21-22(18-8-4-3-5-9-18)27(25(30)24(21)29)15-17-7-6-12-26-14-17/h3-14,21-22H,15H2,1-2H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.48155  SlogP: 3.91222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131997  Sterimol/B1: 3.45998  Sterimol/B2: 3.46925  Sterimol/B3: 6.2588
  Sterimol/B4: 9.62355  Sterimol/L: 16.7628 
 
 Surface and Volume Properties
  Accessible surface: 680.413  Positive charged surface: 427.792  Negative charged surface: 252.621  Volume: 395.125
  Hydrophobic surface: 567.728  Hydrophilic surface: 112.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00390313
ASINEX-ZINC04869733


MMs00390314
ASINEX-ZINC04869733


MMs00390315
ASINEX-ZINC04869733