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ENAMINE-ZINC03225733

 MMsINC code: MMs01315925
Type: Tautomer
Formula: C14H21N3
SMILES:   N(Nc1ccc(cc1)C)C=1CCN(CC=1)CC
InChI:   InChI=1/C14H21N3/c1-3-17-10-8-14(9-11-17)16-15-13-6-4-12(2)5-7-13/h4-8,15-16H,3,9-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.343 g/mol  logS: -1.99821  SlogP: 2.52102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228645  Sterimol/B1: 2.53529  Sterimol/B2: 2.77577  Sterimol/B3: 3.83049
  Sterimol/B4: 5.23567  Sterimol/L: 16.9895 
 
 Surface and Volume Properties
  Accessible surface: 504.926  Positive charged surface: 348.781  Negative charged surface: 156.145  Volume: 253.125
  Hydrophobic surface: 440.195  Hydrophilic surface: 64.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01315924
ENAMINE-ZINC03225733