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ASINEX-ZINC00068848

 MMsINC code: MMs00068640
Type: Tautomer
Formula: C13H19N2+
SMILES:   [NH2+](C(C)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H18N2/c1-10(2)14-8-7-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,14-15H,7-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -2.10678  SlogP: 1.68217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709301  Sterimol/B1: 2.18191  Sterimol/B2: 3.75443  Sterimol/B3: 4.5359
  Sterimol/B4: 5.43103  Sterimol/L: 14.0586 
 
 Surface and Volume Properties
  Accessible surface: 460.93  Positive charged surface: 317.835  Negative charged surface: 138.256  Volume: 227.875
  Hydrophobic surface: 352.644  Hydrophilic surface: 108.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs00068639
ASINEX-ZINC00068848