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CHEMBLOCK-ZINC04131909

 MMsINC code: MMs00543320
Type: Ionized
Formula: C12H19N4O2+
SMILES:   O=[N+]([O-])c1ccc(N2CCCC2)cc1NCC[NH3+]
InChI:   InChI=1/C12H18N4O2/c13-5-6-14-11-9-10(15-7-1-2-8-15)3-4-12(11)16(17)18/h3-4,9,14H,1-2,5-8,13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -2.11833  SlogP: 0.8488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030959  Sterimol/B1: 2.89531  Sterimol/B2: 2.98867  Sterimol/B3: 4.42301
  Sterimol/B4: 6.71058  Sterimol/L: 14.0631 
 
 Surface and Volume Properties
  Accessible surface: 488.759  Positive charged surface: 359.686  Negative charged surface: 129.074  Volume: 246.25
  Hydrophobic surface: 314.85  Hydrophilic surface: 173.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs00543319
CHEMBLOCK-ZINC04131909