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OAKWOOD-ZINC04245545

 MMsINC code: MMs02549949
Type: Neutral
Formula: C10H15N2+
SMILES:   [NH2+]1CC(Nc2ccccc2)CC1
InChI:   InChI=1/C10H14N2/c1-2-4-9(5-3-1)12-10-6-7-11-8-10/h1-5,10-12H,6-8H2/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -1.2745  SlogP: 0.4342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122745  Sterimol/B1: 3.00441  Sterimol/B2: 3.55584  Sterimol/B3: 3.56617
  Sterimol/B4: 3.99129  Sterimol/L: 12.0858 
 
 Surface and Volume Properties
  Accessible surface: 377.477  Positive charged surface: 286.022  Negative charged surface: 91.4548  Volume: 180.25
  Hydrophobic surface: 305.618  Hydrophilic surface: 71.859
 
 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


MMs02549950
OAKWOOD-ZINC04245545