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OTAVA-ZINC05009977

 MMsINC code: MMs02586736
Type: Neutral
Formula: C21H24N2O3
SMILES:   o1cccc1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NC1CCCCC1
InChI:   InChI=1/C21H24N2O3/c1-15-9-11-16(12-10-15)20(24)23-19(14-18-8-5-13-26-18)21(25)22-17-6-3-2-4-7-17/h5,8-14,17H,2-4,6-7H2,1H3,(H,22,25)(H,23,24)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -5.73948  SlogP: 3.80782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528071  Sterimol/B1: 2.42574  Sterimol/B2: 3.431  Sterimol/B3: 3.80438
  Sterimol/B4: 9.64989  Sterimol/L: 17.9841 
 
 Surface and Volume Properties
  Accessible surface: 639.214  Positive charged surface: 405.127  Negative charged surface: 234.087  Volume: 350.75
  Hydrophobic surface: 578.931  Hydrophilic surface: 60.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.