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CHEMBRIDGE-ZINC04176569

 MMsINC code: MMs00764684
Type: Neutral
Formula: C23H33NO2
SMILES:   O(CC(NC(=O)C12CC3CC(C1)CC(C2)C3)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H33NO2/c1-15(2)20-4-6-21(7-5-20)26-14-16(3)24-22(25)23-11-17-8-18(12-23)10-19(9-17)13-23/h4-7,15-19H,8-14H2,1-3H3,(H,24,25)/t16-,17-,18+,19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.522 g/mol  logS: -6.83727  SlogP: 4.9099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674824  Sterimol/B1: 2.42304  Sterimol/B2: 3.0326  Sterimol/B3: 4.75767
  Sterimol/B4: 7.87998  Sterimol/L: 18.6037 
 
 Surface and Volume Properties
  Accessible surface: 652.869  Positive charged surface: 480.787  Negative charged surface: 172.082  Volume: 375.625
  Hydrophobic surface: 570.885  Hydrophilic surface: 81.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.