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ASINEX-ZINC04046664

 MMsINC code: MMs00298467
Type: Ionized
Formula: C13H21N4O2+
SMILES:   O=[N+]([O-])c1ccc(NCC[NH3+])cc1N1CCCCC1
InChI:   InChI=1/C13H20N4O2/c14-6-7-15-11-4-5-12(17(18)19)13(10-11)16-8-2-1-3-9-16/h4-5,10,15H,1-3,6-9,14H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -2.3201  SlogP: 1.2389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535975  Sterimol/B1: 3.05153  Sterimol/B2: 3.46914  Sterimol/B3: 3.8414
  Sterimol/B4: 5.55071  Sterimol/L: 15.7839 
 
 Surface and Volume Properties
  Accessible surface: 505.443  Positive charged surface: 380.89  Negative charged surface: 124.553  Volume: 262.125
  Hydrophobic surface: 332.287  Hydrophilic surface: 173.156
 
 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:


MMs00298466
ASINEX-ZINC04046664