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PUBCHEM-ZINC05160086

 MMsINC code: MMs03215825
Type: Ionized
Formula: C10H17N2+
SMILES:   [NH3+]C(Cc1ccc(N)cc1C)C
InChI:   InChI=1/C10H16N2/c1-7-5-10(12)4-3-9(7)6-8(2)11/h3-5,8H,6,11-12H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -1.60889  SlogP: 0.75009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12438  Sterimol/B1: 2.22772  Sterimol/B2: 2.97003  Sterimol/B3: 3.90974
  Sterimol/B4: 6.42726  Sterimol/L: 11.9782 
 
 Surface and Volume Properties
  Accessible surface: 387.778  Positive charged surface: 286.276  Negative charged surface: 101.502  Volume: 188.5
  Hydrophobic surface: 254.502  Hydrophilic surface: 133.276
 
 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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Parent related molecule:


MMs03215824
PUBCHEM-ZINC05160086