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ASINEX-ZINC04475588

 MMsINC code: MMs00339504
Type: Neutral
Formula: C14H19NO
SMILES:   O1CCCC1CNC\C=C\c1ccccc1
InChI:   InChI=1/C14H19NO/c1-2-6-13(7-3-1)8-4-10-15-12-14-9-5-11-16-14/h1-4,6-8,14-15H,5,9-12H2/b8-4+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -2.32622  SlogP: 2.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322147  Sterimol/B1: 2.60123  Sterimol/B2: 3.23325  Sterimol/B3: 3.76181
  Sterimol/B4: 4.48918  Sterimol/L: 16.5168 
 
 Surface and Volume Properties
  Accessible surface: 499.904  Positive charged surface: 347.724  Negative charged surface: 152.179  Volume: 238.75
  Hydrophobic surface: 451.834  Hydrophilic surface: 48.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00339505
ASINEX-ZINC04475588