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LOPAC-ZINC03785159

 MMsINC code: MMs02125826
Type: Tautomer
Formula: C15H21N2+
SMILES:   [NH+]1(CC(CCC1)c1cc(ccc1)C#N)CCC
InChI:   InChI=1/C15H20N2/c1-2-8-17-9-4-7-15(12-17)14-6-3-5-13(10-14)11-16/h3,5-6,10,15H,2,4,7-9,12H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.60026  SlogP: 1.73058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111824  Sterimol/B1: 3.1678  Sterimol/B2: 3.54465  Sterimol/B3: 4.2893
  Sterimol/B4: 6.62484  Sterimol/L: 14.8169 
 
 Surface and Volume Properties
  Accessible surface: 495.584  Positive charged surface: 349.994  Negative charged surface: 145.591  Volume: 257.875
  Hydrophobic surface: 374.178  Hydrophilic surface: 121.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02125825
LOPAC-ZINC03785159