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CHEMBRIDGE-ZINC02942651

 MMsINC code: MMs00742868
Type: Neutral
Formula: C25H29NO
SMILES:   O=C(NCc1ccccc1)C12CC3(CC(C1)CC(C3)C2)c1ccc(cc1)C
InChI:   InChI=1/C25H29NO/c1-18-7-9-22(10-8-18)24-12-20-11-21(13-24)15-25(14-20,17-24)23(27)26-16-19-5-3-2-4-6-19/h2-10,20-21H,11-17H2,1H3,(H,26,27)/t20-,21+,24+,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.513 g/mol  logS: -6.90496  SlogP: 5.41582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067487  Sterimol/B1: 2.76638  Sterimol/B2: 3.62393  Sterimol/B3: 3.62646
  Sterimol/B4: 6.9598  Sterimol/L: 19.643 
 
 Surface and Volume Properties
  Accessible surface: 639.477  Positive charged surface: 417.185  Negative charged surface: 222.293  Volume: 372.625
  Hydrophobic surface: 606.491  Hydrophilic surface: 32.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.