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NCID-ZINC01575718

 MMsINC code: MMs02234447
Type: Neutral
Formula: C13H19N2+
SMILES:   [NH2+](C(C)c1c2c([nH]c1)cccc2)C(C)C
InChI:   InChI=1/C13H18N2/c1-9(2)15-10(3)12-8-14-13-7-5-4-6-11(12)13/h4-10,14-15H,1-3H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -2.37252  SlogP: 2.2962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141081  Sterimol/B1: 2.52831  Sterimol/B2: 3.50352  Sterimol/B3: 4.38318
  Sterimol/B4: 6.24928  Sterimol/L: 13.3125 
 
 Surface and Volume Properties
  Accessible surface: 447.621  Positive charged surface: 292.428  Negative charged surface: 150.622  Volume: 228.125
  Hydrophobic surface: 335.343  Hydrophilic surface: 112.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02234448
NCID-ZINC01575718