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PUBCHEM-ZINC02016930

 MMsINC code: MMs02852799
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(Cc1ccccc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C14H22N2O2/c1-3-16(4-2)11-10-15-14(17)18-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -2.16014  SlogP: 2.521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430252  Sterimol/B1: 2.50356  Sterimol/B2: 3.12059  Sterimol/B3: 3.8069
  Sterimol/B4: 6.22339  Sterimol/L: 17.2414 
 
 Surface and Volume Properties
  Accessible surface: 546.324  Positive charged surface: 382.539  Negative charged surface: 163.785  Volume: 266.25
  Hydrophobic surface: 430.617  Hydrophilic surface: 115.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02852800
PUBCHEM-ZINC02016930