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CHEMBRIDGE-ZINC02490739

 MMsINC code: MMs00710811
Type: Neutral
Formula: C14H22N2O
SMILES:   O(C)c1ccc(cc1)CN1CCN(CC1)CC
InChI:   InChI=1/C14H22N2O/c1-3-15-8-10-16(11-9-15)12-13-4-6-14(17-2)7-5-13/h4-7H,3,8-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -1.68065  SlogP: 2.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740136  Sterimol/B1: 2.11564  Sterimol/B2: 3.3662  Sterimol/B3: 3.55678
  Sterimol/B4: 6.56809  Sterimol/L: 15.081 
 
 Surface and Volume Properties
  Accessible surface: 489.152  Positive charged surface: 397.562  Negative charged surface: 91.5899  Volume: 252.25
  Hydrophobic surface: 449.331  Hydrophilic surface: 39.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00710812
CHEMBRIDGE-ZINC02490739