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PUBCHEM-ZINC05817177

 MMsINC code: MMs03396333
Type: Ionized
Formula: C10H17N2+
SMILES:   [NH2+](Cc1ccncc1)C(C)(C)C
InChI:   InChI=1/C10H16N2/c1-10(2,3)12-8-9-4-6-11-7-5-9/h4-7,12H,8H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -0.82448  SlogP: 1.2099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139615  Sterimol/B1: 2.38496  Sterimol/B2: 2.51828  Sterimol/B3: 4.213
  Sterimol/B4: 4.92107  Sterimol/L: 11.6186 
 
 Surface and Volume Properties
  Accessible surface: 394.057  Positive charged surface: 300.019  Negative charged surface: 94.0377  Volume: 190.875
  Hydrophobic surface: 311.421  Hydrophilic surface: 82.636
 
 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:


MMs03396332
PUBCHEM-ZINC05817177