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PUBCHEM-ZINC04202987

 MMsINC code: MMs03099277
Type: Ionized
Formula: C13H19N2+
SMILES:   [NH2+]1C2C(CC1)CN(c1c2cccc1)CC
InChI:   InChI=1/C13H18N2/c1-2-15-9-10-7-8-14-13(10)11-5-3-4-6-12(11)15/h3-6,10,13-14H,2,7-9H2,1H3/p+1/t10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -1.93139  SlogP: 1.2464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140099  Sterimol/B1: 2.22848  Sterimol/B2: 2.36169  Sterimol/B3: 3.79816
  Sterimol/B4: 8.00885  Sterimol/L: 10.7663 
 
 Surface and Volume Properties
  Accessible surface: 415.943  Positive charged surface: 323.423  Negative charged surface: 92.5196  Volume: 222.5
  Hydrophobic surface: 343.051  Hydrophilic surface: 72.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03099276
PUBCHEM-ZINC04202987