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ENAMINE-ZINC06552188

 MMsINC code: MMs01672037
Type: Neutral
Formula: C21H28N2O
SMILES:   O=C(NC1C2CC3CC1CC(C2)C3)CN1c2c(CC1C)cccc2
InChI:   InChI=1/C21H28N2O/c1-13-6-16-4-2-3-5-19(16)23(13)12-20(24)22-21-17-8-14-7-15(10-17)11-18(21)9-14/h2-5,13-15,17-18,21H,6-12H2,1H3,(H,22,24)/t13-,14-,15+,17-,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.69698  SlogP: 3.37847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864903  Sterimol/B1: 2.20049  Sterimol/B2: 3.66232  Sterimol/B3: 4.22485
  Sterimol/B4: 8.45012  Sterimol/L: 14.9546 
 
 Surface and Volume Properties
  Accessible surface: 570.672  Positive charged surface: 419.118  Negative charged surface: 151.555  Volume: 329.875
  Hydrophobic surface: 525.28  Hydrophilic surface: 45.392
 
 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.