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ENAMINE-ZINC06087864

 MMsINC code: MMs01656076
Type: Neutral
Formula: C23H30N2O2
SMILES:   O=C(N1CCc2c(C1)cccc2)CNC(=O)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H30N2O2/c26-21(13-23-10-16-7-17(11-23)9-18(8-16)12-23)24-14-22(27)25-6-5-19-3-1-2-4-20(19)15-25/h1-4,16-18H,5-15H2,(H,24,26)/t16-,17+,18-,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -6.32145  SlogP: 3.56037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518821  Sterimol/B1: 3.10167  Sterimol/B2: 3.31649  Sterimol/B3: 4.71187
  Sterimol/B4: 6.51034  Sterimol/L: 18.1927 
 
 Surface and Volume Properties
  Accessible surface: 635.341  Positive charged surface: 470.035  Negative charged surface: 165.306  Volume: 367
  Hydrophobic surface: 569.313  Hydrophilic surface: 66.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.