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PUBCHEM-ZINC01280174

 MMsINC code: MMs02792808
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)=121.637 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: 0.424564  Sterimol/B1: 2.57135  Sterimol/B2: 4.94588  Sterimol/B3: 5.99899
  Sterimol/B4: 6.89464  Sterimol/L: 12.5057 
 
 Surface and Volume Properties
  Accessible surface: 515.632  Positive charged surface: 359.237  Negative charged surface: 156.395  Volume: 320.125
  Hydrophobic surface: 396.86  Hydrophilic surface: 118.772
 
 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.