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ENAMINE-ZINC03268175

 MMsINC code: MMs01340804
Type: Tautomer
Formula: C13H21N2+
SMILES:   [NH2+](CCC#N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H20N2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,15H,1,3-9H2/p+1/t10-,11+,12-,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.325 g/mol  logS: -2.41886  SlogP: 1.43228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216817  Sterimol/B1: 2.39865  Sterimol/B2: 3.31298  Sterimol/B3: 4.50905
  Sterimol/B4: 4.90874  Sterimol/L: 12.9293 
 
 Surface and Volume Properties
  Accessible surface: 423.094  Positive charged surface: 335.508  Negative charged surface: 87.5856  Volume: 222.75
  Hydrophobic surface: 319.445  Hydrophilic surface: 103.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01340803
ENAMINE-ZINC03268175