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AURORAFEINCHEMIE-ZINC03999092

 MMsINC code: MMs00459957
Type: Neutral
Formula: C20H26N2O2
SMILES:   OC(=O)C1CC2(C3N(CCC2)CCC23C1Nc1c2cccc1)CC
InChI:   InChI=1/C20H26N2O2/c1-2-19-8-5-10-22-11-9-20(18(19)22)14-6-3-4-7-15(14)21-16(20)13(12-19)17(23)24/h3-4,6-7,13,16,18,21H,2,5,8-12H2,1H3,(H,23,24)/t13-,16-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -2.81146  SlogP: 3.0875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386884  Sterimol/B1: 2.56551  Sterimol/B2: 5.03139  Sterimol/B3: 5.03421
  Sterimol/B4: 7.00491  Sterimol/L: 12.7431 
 
 Surface and Volume Properties
  Accessible surface: 497.809  Positive charged surface: 360.013  Negative charged surface: 137.796  Volume: 314.375
  Hydrophobic surface: 390.622  Hydrophilic surface: 107.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.