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PUBCHEM-ZINC02037556

 MMsINC code: MMs02862039
Type: Ionized
Formula: C13H19N2O+
SMILES:   O(C)c1cc2c([nH]cc2CC([NH2+]C)C)cc1
InChI:   InChI=1/C13H18N2O/c1-9(14-2)6-10-8-15-13-5-4-11(16-3)7-12(10)13/h4-5,7-9,14-15H,6H2,1-3H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.308 g/mol  logS: -1.82995  SlogP: 1.30067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136636  Sterimol/B1: 2.48436  Sterimol/B2: 3.69434  Sterimol/B3: 4.93253
  Sterimol/B4: 5.83853  Sterimol/L: 12.9095 
 
 Surface and Volume Properties
  Accessible surface: 463.298  Positive charged surface: 362.908  Negative charged surface: 97.8332  Volume: 237.25
  Hydrophobic surface: 352.761  Hydrophilic surface: 110.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02862038
PUBCHEM-ZINC02037556