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ENAMINE-ZINC06529096

 MMsINC code: MMs01667632
Type: Ionized
Formula: C29H37N2O+
SMILES:   O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C29H36N2O/c32-27(21-29-18-22-15-23(19-29)17-24(16-22)20-29)30-11-13-31(14-12-30)28(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-10,22-24,28H,11-21H2/p+1/t22-,23+,24-,29-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.628 g/mol  logS: -7.75525  SlogP: 4.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717563  Sterimol/B1: 2.45041  Sterimol/B2: 3.65657  Sterimol/B3: 4.03357
  Sterimol/B4: 9.43429  Sterimol/L: 18.321 
 
 Surface and Volume Properties
  Accessible surface: 731.417  Positive charged surface: 540.418  Negative charged surface: 190.999  Volume: 458.875
  Hydrophobic surface: 700.764  Hydrophilic surface: 30.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01667631
ENAMINE-ZINC06529096