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CHEMBRIDGE-ZINC00215982

 MMsINC code: MMs00596257
Type: Tautomer
Formula: C14H21N3
SMILES:   n1ccccc1N1CCN(CC1)C\C(=C\C)\C
InChI:   InChI=1/C14H21N3/c1-3-13(2)12-16-8-10-17(11-9-16)14-6-4-5-7-15-14/h3-7H,8-12H2,1-2H3/b13-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.343 g/mol  logS: -1.25572  SlogP: 2.1698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774986  Sterimol/B1: 2.37944  Sterimol/B2: 3.20525  Sterimol/B3: 3.64562
  Sterimol/B4: 6.0721  Sterimol/L: 15.192 
 
 Surface and Volume Properties
  Accessible surface: 485.155  Positive charged surface: 375.733  Negative charged surface: 109.422  Volume: 252.75
  Hydrophobic surface: 446.295  Hydrophilic surface: 38.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00596256
CHEMBRIDGE-ZINC00215982