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NCID-ZINC01675595

 MMsINC code: MMs02310934
Type: Neutral
Formula: C15H18N2O
SMILES:   OC(Cc1ncccc1)(Cc1ncccc1)CC
InChI:   InChI=1/C15H18N2O/c1-2-15(18,11-13-7-3-5-9-16-13)12-14-8-4-6-10-17-14/h3-10,18H,2,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -1.36528  SlogP: 2.40284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193798  Sterimol/B1: 2.24807  Sterimol/B2: 3.473  Sterimol/B3: 4.20624
  Sterimol/B4: 7.21233  Sterimol/L: 13.1734 
 
 Surface and Volume Properties
  Accessible surface: 473.777  Positive charged surface: 328.473  Negative charged surface: 145.304  Volume: 251
  Hydrophobic surface: 426.051  Hydrophilic surface: 47.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.