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CHEMBRIDGE-ZINC04904449

 MMsINC code: MMs00810144
Type: Neutral
Formula: C21H29NO
SMILES:   O=C(NC(CCc1ccccc1)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H29NO/c1-15(7-8-16-5-3-2-4-6-16)22-20(23)21-12-17-9-18(13-21)11-19(10-17)14-21/h2-6,15,17-19H,7-14H2,1H3,(H,22,23)/t15-,17-,18+,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -5.51933  SlogP: 4.34027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935169  Sterimol/B1: 2.15632  Sterimol/B2: 3.09145  Sterimol/B3: 4.69883
  Sterimol/B4: 7.86845  Sterimol/L: 16.1239 
 
 Surface and Volume Properties
  Accessible surface: 579.396  Positive charged surface: 405.626  Negative charged surface: 173.77  Volume: 332
  Hydrophobic surface: 538.317  Hydrophilic surface: 41.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.