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PUBCHEM-ZINC06857925

 MMsINC code: MMs03877937
Type: Neutral
Formula: C17H19N4O2+
SMILES:   o1nc(cc1-c1ccc(cc1)C)C(=O)NCCC[n+]1cc[nH]c1
InChI:   InChI=1/C17H18N4O2/c1-13-3-5-14(6-4-13)16-11-15(20-23-16)17(22)19-7-2-9-21-10-8-18-12-21/h3-6,8,10-12H,2,7,9H2,1H3,(H,19,22)/p+1

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Potential Energy
Epot(MMFF94)=68.0725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.365 g/mol  logS: -3.66933  SlogP: 2.35212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157429  Sterimol/B1: 3.58216  Sterimol/B2: 3.58962  Sterimol/B3: 3.59809
  Sterimol/B4: 4.35602  Sterimol/L: 20.9151 
 
 Surface and Volume Properties
  Accessible surface: 603.084  Positive charged surface: 427.242  Negative charged surface: 175.842  Volume: 305.75
  Hydrophobic surface: 415.429  Hydrophilic surface: 187.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.