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CHEMBRIDGE-ZINC04739194

 MMsINC code: MMs00781525
Type: Ionized
Formula: C13H21N4O2+
SMILES:   O=[N+]([O-])c1ccc(N2CC[NH+](CC2)C)cc1NCC
InChI:   InChI=1/C13H20N4O2/c1-3-14-12-10-11(4-5-13(12)17(18)19)16-8-6-15(2)7-9-16/h4-5,10,14H,3,6-9H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -2.24853  SlogP: 0.3613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058503  Sterimol/B1: 2.5616  Sterimol/B2: 3.00729  Sterimol/B3: 3.91038
  Sterimol/B4: 8.10078  Sterimol/L: 14.0238 
 
 Surface and Volume Properties
  Accessible surface: 508.402  Positive charged surface: 376.644  Negative charged surface: 131.758  Volume: 264.125
  Hydrophobic surface: 350.461  Hydrophilic surface: 157.941
 
 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:


MMs00781524
CHEMBRIDGE-ZINC04739194