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ASINEX-ZINC04498048

 MMsINC code: MMs00343278
Type: Neutral
Formula: C14H18N2O
SMILES:   O1CCCC1CNCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H18N2O/c1-2-6-14-13(5-1)11(9-16-14)8-15-10-12-4-3-7-17-12/h1-2,5-6,9,12,15-16H,3-4,7-8,10H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.1103  SlogP: 2.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602521  Sterimol/B1: 2.48535  Sterimol/B2: 2.71815  Sterimol/B3: 3.99145
  Sterimol/B4: 6.90737  Sterimol/L: 14.6213 
 
 Surface and Volume Properties
  Accessible surface: 488.03  Positive charged surface: 341.165  Negative charged surface: 141.87  Volume: 241.25
  Hydrophobic surface: 412.681  Hydrophilic surface: 75.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00343279
ASINEX-ZINC04498048