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PUBCHEM-ZINC05593460

 MMsINC code: MMs03317307
Type: Neutral
Formula: C14H22N2O
SMILES:   OC(CN1CCCCC1)CNc1ccccc1
InChI:   InChI=1/C14H22N2O/c17-14(12-16-9-5-2-6-10-16)11-15-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -1.63084  SlogP: 1.9453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463637  Sterimol/B1: 2.97249  Sterimol/B2: 3.4236  Sterimol/B3: 3.9408
  Sterimol/B4: 4.0223  Sterimol/L: 16.5393 
 
 Surface and Volume Properties
  Accessible surface: 498.345  Positive charged surface: 367.991  Negative charged surface: 130.353  Volume: 253.375
  Hydrophobic surface: 442.008  Hydrophilic surface: 56.337
 
 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


MMs03317308
PUBCHEM-ZINC05593460