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NANOSIN-ZINC01507929

 MMsINC code: MMs02195612
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(Cc1ccccc1)c1cc2c([nH]cc2CCNC(=O)c2ccccc2C(O)=O)cc1
InChI:   InChI=1/C25H22N2O4/c28-24(20-8-4-5-9-21(20)25(29)30)26-13-12-18-15-27-23-11-10-19(14-22(18)23)31-16-17-6-2-1-3-7-17/h1-11,14-15,27H,12-13,16H2,(H,26,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.43796  SlogP: 4.68397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493934  Sterimol/B1: 2.48599  Sterimol/B2: 3.45749  Sterimol/B3: 4.13695
  Sterimol/B4: 10.9508  Sterimol/L: 18.2517 
 
 Surface and Volume Properties
  Accessible surface: 732.057  Positive charged surface: 432.225  Negative charged surface: 295.375  Volume: 396.5
  Hydrophobic surface: 558.798  Hydrophilic surface: 173.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02195613
NANOSIN-ZINC01507929