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OTAVA-ZINC01892397

 MMsINC code: MMs02565071
Type: Neutral
Formula: C25H22N2O2
SMILES:   O1c2c(cc(cc2)CC)/C(=N\c2ccc(NC(=O)C)cc2)/C=C1c1ccccc1
InChI:   InChI=1/C25H22N2O2/c1-3-18-9-14-24-22(15-18)23(16-25(29-24)19-7-5-4-6-8-19)27-21-12-10-20(11-13-21)26-17(2)28/h4-16H,3H2,1-2H3,(H,26,28)/b27-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -7.66571  SlogP: 5.76167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278182  Sterimol/B1: 2.09121  Sterimol/B2: 2.4294  Sterimol/B3: 4.05294
  Sterimol/B4: 11.6627  Sterimol/L: 17.2599 
 
 Surface and Volume Properties
  Accessible surface: 682.759  Positive charged surface: 403.505  Negative charged surface: 279.254  Volume: 383.75
  Hydrophobic surface: 597.243  Hydrophilic surface: 85.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02565072
OTAVA-ZINC01892397