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PUBCHEM-ZINC01444863

 MMsINC code: MMs02806282
Type: Ionized
Formula: C10H15N2+
SMILES:   [NH2+]=C(N)Cc1ccc(cc1)CC
InChI:   InChI=1/C10H14N2/c1-2-8-3-5-9(6-4-8)7-10(11)12/h3-6H,2,7H2,1H3,(H3,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -2.86398  SlogP: -0.09226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0998945  Sterimol/B1: 2.59282  Sterimol/B2: 3.63733  Sterimol/B3: 3.65646
  Sterimol/B4: 4.00103  Sterimol/L: 13.3549 
 
 Surface and Volume Properties
  Accessible surface: 391.072  Positive charged surface: 290.822  Negative charged surface: 100.25  Volume: 181.125
  Hydrophobic surface: 252.173  Hydrophilic surface: 138.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02806281
PUBCHEM-ZINC01444863