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CHEMBLOCK-ZINC04698637

 MMsINC code: MMs00571025
Type: Neutral
Formula: C14H14N2O
SMILES:   O=C1N(c2c3c1ccc(c3ccc2)CN)CC
InChI:   InChI=1/C14H14N2O/c1-2-16-12-5-3-4-10-9(8-15)6-7-11(13(10)12)14(16)17/h3-7H,2,8,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.279 g/mol  logS: -3.47339  SlogP: 2.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050209  Sterimol/B1: 2.08194  Sterimol/B2: 3.50278  Sterimol/B3: 4.97866
  Sterimol/B4: 5.04017  Sterimol/L: 13.4099 
 
 Surface and Volume Properties
  Accessible surface: 433.519  Positive charged surface: 282.56  Negative charged surface: 141.642  Volume: 225.5
  Hydrophobic surface: 300.707  Hydrophilic surface: 132.812
 
 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


MMs00571026
CHEMBLOCK-ZINC04698637