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PUBCHEM-ZINC06020265

 MMsINC code: MMs03495320
Type: Ionized
Formula: C15H21N2O+
SMILES:   O=C(C([NH2+]C(C)(C)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H20N2O/c1-10(17-15(2,3)4)14(18)12-9-16-13-8-6-5-7-11(12)13/h5-10,16-17H,1-4H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -3.03108  SlogP: 2.101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114619  Sterimol/B1: 2.17975  Sterimol/B2: 2.47403  Sterimol/B3: 5.42425
  Sterimol/B4: 6.1008  Sterimol/L: 14.2795 
 
 Surface and Volume Properties
  Accessible surface: 487.361  Positive charged surface: 308.394  Negative charged surface: 173.907  Volume: 264.75
  Hydrophobic surface: 354.535  Hydrophilic surface: 132.826
 
 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:


MMs03495319
PUBCHEM-ZINC06020265