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CHEMBRIDGE-ZINC00293699

 MMsINC code: MMs00602667
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(C)c1ccc(OC)cc1CN1CCN(CC1)C
InChI:   InChI=1/C14H22N2O2/c1-15-6-8-16(9-7-15)11-12-10-13(17-2)4-5-14(12)18-3/h4-5,10H,6-9,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -1.40382  SlogP: 1.7176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126094  Sterimol/B1: 2.29247  Sterimol/B2: 3.86467  Sterimol/B3: 5.23166
  Sterimol/B4: 5.58025  Sterimol/L: 14.7098 
 
 Surface and Volume Properties
  Accessible surface: 496.049  Positive charged surface: 437.679  Negative charged surface: 58.3694  Volume: 261
  Hydrophobic surface: 474.655  Hydrophilic surface: 21.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00602668
CHEMBRIDGE-ZINC00293699