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PUBCHEM-ZINC02016843

 MMsINC code: MMs02852734
Type: Ionized
Formula: C13H17N2+
SMILES:   [NH2+]1C(CCC1C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H16N2/c1-9-6-7-13(15-9)11-8-14-12-5-3-2-4-10(11)12/h2-5,8-9,13-15H,6-7H2,1H3/p+1/t9-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.293 g/mol  logS: -2.27048  SlogP: 2.0502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101337  Sterimol/B1: 2.48018  Sterimol/B2: 3.88868  Sterimol/B3: 4.62569
  Sterimol/B4: 4.92943  Sterimol/L: 13.7833 
 
 Surface and Volume Properties
  Accessible surface: 431.898  Positive charged surface: 297.839  Negative charged surface: 129.679  Volume: 216
  Hydrophobic surface: 343.115  Hydrophilic surface: 88.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02852733
PUBCHEM-ZINC02016843