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PUBCHEM-ZINC06859188

 MMsINC code: MMs03878688
Type: Neutral
Formula: C16H20N2O
SMILES:   O=C(Nc1ccncc1)C12CC(CC1)C(C)(C)C2=C
InChI:   InChI=1/C16H20N2O/c1-11-15(2,3)12-4-7-16(11,10-12)14(19)18-13-5-8-17-9-6-13/h5-6,8-9,12H,1,4,7,10H2,2-3H3,(H,17,18,19)/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -3.61117  SlogP: 3.4026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127001  Sterimol/B1: 2.29913  Sterimol/B2: 3.31266  Sterimol/B3: 5.04037
  Sterimol/B4: 5.27817  Sterimol/L: 13.6906 
 
 Surface and Volume Properties
  Accessible surface: 469.912  Positive charged surface: 328.158  Negative charged surface: 141.753  Volume: 264.625
  Hydrophobic surface: 369.179  Hydrophilic surface: 100.733
 
 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: no related molecules available.