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ASINEX-ZINC01926695

 MMsINC code: MMs00260085
Type: Neutral
Formula: C14H22N2O
SMILES:   OCCC1N(CCNC1)Cc1cc(ccc1)C
InChI:   InChI=1/C14H22N2O/c1-12-3-2-4-13(9-12)11-16-7-6-15-10-14(16)5-8-17/h2-4,9,14-15,17H,5-8,10-11H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -1.64526  SlogP: 1.41762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118064  Sterimol/B1: 2.48939  Sterimol/B2: 3.02174  Sterimol/B3: 4.5974
  Sterimol/B4: 7.11905  Sterimol/L: 12.7781 
 
 Surface and Volume Properties
  Accessible surface: 486.865  Positive charged surface: 362.359  Negative charged surface: 124.506  Volume: 252.125
  Hydrophobic surface: 397.557  Hydrophilic surface: 89.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00260086
ASINEX-ZINC01926695