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CHEMDIV-ZINC04118102

 MMsINC code: MMs00927838
Type: Ionized
Formula: C15H19N4O2+
SMILES:   O(C(=O)c1nnc(N2CC[NH+](CC2)C)c2c1cccc2)C
InChI:   InChI=1/C15H18N4O2/c1-18-7-9-19(10-8-18)14-12-6-4-3-5-11(12)13(16-17-14)15(20)21-2/h3-6H,7-10H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=121.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.343 g/mol  logS: -2.7931  SlogP: -0.2489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511138  Sterimol/B1: 2.94065  Sterimol/B2: 3.94264  Sterimol/B3: 4.08136
  Sterimol/B4: 5.96551  Sterimol/L: 15.7142 
 
 Surface and Volume Properties
  Accessible surface: 527.198  Positive charged surface: 399.913  Negative charged surface: 118.386  Volume: 281.75
  Hydrophobic surface: 387.853  Hydrophilic surface: 139.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00927837
CHEMDIV-ZINC04118102