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PUBCHEM-ZINC02753171

 MMsINC code: MMs02917115
Type: Neutral
Formula: C23H23NO3
SMILES:   O1CCCC1CNC(=O)c1ccc(cc1)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C23H23NO3/c25-23(24-15-22-6-3-13-26-22)19-9-7-17(8-10-19)16-27-21-12-11-18-4-1-2-5-20(18)14-21/h1-2,4-5,7-12,14,22H,3,6,13,15-16H2,(H,24,25)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.441 g/mol  logS: -5.92219  SlogP: 4.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306139  Sterimol/B1: 3.414  Sterimol/B2: 3.49997  Sterimol/B3: 3.61443
  Sterimol/B4: 5.61264  Sterimol/L: 22.2108 
 
 Surface and Volume Properties
  Accessible surface: 686.097  Positive charged surface: 423.039  Negative charged surface: 251.987  Volume: 362.25
  Hydrophobic surface: 623.612  Hydrophilic surface: 62.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.