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PUBCHEM-ZINC06615381

 MMsINC code: MMs03820592
Type: Ionized
Formula: C10H15N2+
SMILES:   [NH2+]1CC(CC1)Cc1cccnc1
InChI:   InChI=1/C10H14N2/c1-2-9(7-11-4-1)6-10-3-5-12-8-10/h1-2,4,7,10,12H,3,5-6,8H2/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -0.33126  SlogP: 0.20737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141853  Sterimol/B1: 2.46334  Sterimol/B2: 2.99699  Sterimol/B3: 3.53069
  Sterimol/B4: 4.36549  Sterimol/L: 12.1208 
 
 Surface and Volume Properties
  Accessible surface: 379.434  Positive charged surface: 316.231  Negative charged surface: 63.203  Volume: 179
  Hydrophobic surface: 298.586  Hydrophilic surface: 80.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03820591
PUBCHEM-ZINC06615381