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PUBCHEM-ZINC05725866

 MMsINC code: MMs03360394
Type: Ionized
Formula: C13H19N2+
SMILES:   [NH3+]CCC1c2c(NC1CC=C)cccc2
InChI:   InChI=1/C13H18N2/c1-2-5-12-11(8-9-14)10-6-3-4-7-13(10)15-12/h2-4,6-7,11-12,15H,1,5,8-9,14H2/p+1/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -1.80011  SlogP: 1.7724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13651  Sterimol/B1: 2.98848  Sterimol/B2: 3.31253  Sterimol/B3: 3.4917
  Sterimol/B4: 7.54401  Sterimol/L: 12.5019 
 
 Surface and Volume Properties
  Accessible surface: 456.14  Positive charged surface: 329.931  Negative charged surface: 126.208  Volume: 227.875
  Hydrophobic surface: 309.837  Hydrophilic surface: 146.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03360393
PUBCHEM-ZINC05725866