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OTAVA-ZINC04291029

 MMsINC code: MMs02583460
Type: Neutral
Formula: C27H30N2O3
SMILES:   O(CC(=O)Nc1ccc(cc1)CCCC)c1ccc(cc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C27H30N2O3/c1-2-3-7-22-10-14-24(15-11-22)29-26(30)20-32-25-16-12-23(13-17-25)27(31)28-19-18-21-8-5-4-6-9-21/h4-6,8-17H,2-3,7,18-20H2,1H3,(H,28,31)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.548 g/mol  logS: -7.42677  SlogP: 5.01914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179372  Sterimol/B1: 2.46748  Sterimol/B2: 2.51592  Sterimol/B3: 5.21608
  Sterimol/B4: 6.60145  Sterimol/L: 28.9338 
 
 Surface and Volume Properties
  Accessible surface: 824.722  Positive charged surface: 517.259  Negative charged surface: 307.462  Volume: 442.625
  Hydrophobic surface: 703.913  Hydrophilic surface: 120.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.