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PUBCHEM-ZINC06032292

 MMsINC code: MMs03505001
Type: Neutral
Formula: C15H21NO
SMILES:   Oc1cc2c(CCC3CN(CCC23C)C)cc1
InChI:   InChI=1/C15H21NO/c1-15-7-8-16(2)10-12(15)5-3-11-4-6-13(17)9-14(11)15/h4,6,9,12,17H,3,5,7-8,10H2,1-2H3/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.339 g/mol  logS: -2.47166  SlogP: 2.54777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133021  Sterimol/B1: 2.37702  Sterimol/B2: 2.43554  Sterimol/B3: 4.6968
  Sterimol/B4: 6.06608  Sterimol/L: 12.8748 
 
 Surface and Volume Properties
  Accessible surface: 442.344  Positive charged surface: 340.66  Negative charged surface: 101.684  Volume: 242.125
  Hydrophobic surface: 373.392  Hydrophilic surface: 68.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03505002
PUBCHEM-ZINC06032292