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ASINEX-ZINC00172225

 MMsINC code: MMs00084107
Type: Neutral
Formula: C14H14N2O2
SMILES:   O1c2cc(ccc2OC1)CNCc1ccncc1
InChI:   InChI=1/C14H14N2O2/c1-2-13-14(18-10-17-13)7-12(1)9-16-8-11-3-5-15-6-4-11/h1-7,16H,8-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -1.59024  SlogP: 2.6329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884711  Sterimol/B1: 2.41067  Sterimol/B2: 3.44493  Sterimol/B3: 3.80747
  Sterimol/B4: 5.86655  Sterimol/L: 14.8188 
 
 Surface and Volume Properties
  Accessible surface: 485.231  Positive charged surface: 351.21  Negative charged surface: 134.021  Volume: 236.875
  Hydrophobic surface: 386.747  Hydrophilic surface: 98.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00084108
ASINEX-ZINC00172225