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ASINEX-ZINC04891800

 MMsINC code: MMs00396097
Type: Neutral
Formula: C14H16N2O
SMILES:   O(C)c1ccc(cc1)CNCc1cccnc1
InChI:   InChI=1/C14H16N2O/c1-17-14-6-4-12(5-7-14)9-16-11-13-3-2-8-15-10-13/h2-8,10,16H,9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -1.68552  SlogP: 2.9128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869556  Sterimol/B1: 2.85143  Sterimol/B2: 3.00568  Sterimol/B3: 4.14265
  Sterimol/B4: 5.26448  Sterimol/L: 15.7265 
 
 Surface and Volume Properties
  Accessible surface: 490.249  Positive charged surface: 358.532  Negative charged surface: 131.718  Volume: 238.25
  Hydrophobic surface: 440.73  Hydrophilic surface: 49.519
 
 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


MMs00396098
ASINEX-ZINC04891800