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IBS-ZINC00506941

 MMsINC code: MMs01742638
Type: Neutral
Formula: C15H18N2O
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)CC
InChI:   InChI=1/C15H18N2O/c1-4-12-10(3)15(17-14(18)5-2)11-8-6-7-9-13(11)16-12/h6-9H,4-5H2,1-3H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -3.06027  SlogP: 3.45409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819794  Sterimol/B1: 2.3918  Sterimol/B2: 2.43087  Sterimol/B3: 3.60342
  Sterimol/B4: 9.03572  Sterimol/L: 12.725 
 
 Surface and Volume Properties
  Accessible surface: 480.92  Positive charged surface: 309.307  Negative charged surface: 166.923  Volume: 253.625
  Hydrophobic surface: 390.394  Hydrophilic surface: 90.526
 
 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.