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ENAMINE-ZINC05443839

 MMsINC code: MMs01613474
Type: Neutral
Formula: C22H29NO3
SMILES:   O(CC(=O)NC(C)C12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H29NO3/c1-14(24)19-3-5-20(6-4-19)26-13-21(25)23-15(2)22-10-16-7-17(11-22)9-18(8-16)12-22/h3-6,15-18H,7-13H2,1-2H3,(H,23,25)/t15-,16-,17+,18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -5.96503  SlogP: 3.9891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518918  Sterimol/B1: 2.21529  Sterimol/B2: 2.37598  Sterimol/B3: 5.25083
  Sterimol/B4: 6.89316  Sterimol/L: 18.6965 
 
 Surface and Volume Properties
  Accessible surface: 628.73  Positive charged surface: 422.958  Negative charged surface: 205.772  Volume: 356.625
  Hydrophobic surface: 524.964  Hydrophilic surface: 103.766
 
 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.