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ASINEX-ZINC03454501

 MMsINC code: MMs00288781
Type: Neutral
Formula: C14H22N2O
SMILES:   O(C)c1ccc(cc1)C(N1CCCCC1)CN
InChI:   InChI=1/C14H22N2O/c1-17-13-7-5-12(6-8-13)14(11-15)16-9-3-2-4-10-16/h5-8,14H,2-4,9-11,15H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -1.75222  SlogP: 2.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110669  Sterimol/B1: 2.75292  Sterimol/B2: 3.11427  Sterimol/B3: 3.74841
  Sterimol/B4: 5.8084  Sterimol/L: 13.6215 
 
 Surface and Volume Properties
  Accessible surface: 465.438  Positive charged surface: 364.811  Negative charged surface: 100.626  Volume: 245.75
  Hydrophobic surface: 409.779  Hydrophilic surface: 55.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00288782
ASINEX-ZINC03454501