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CHEMBLOCK-ZINC04359582

 MMsINC code: MMs00549342
Type: Ionized
Formula: C20H22N7O2+
SMILES:   O=[N+]([O-])c1cc(ccc1N1CC[NH+](CC1)Cc1ccccc1)\C=N\n1cnnc1
InChI:   InChI=1/C20H21N7O2/c28-27(29)20-12-18(13-23-26-15-21-22-16-26)6-7-19(20)25-10-8-24(9-11-25)14-17-4-2-1-3-5-17/h1-7,12-13,15-16H,8-11,14H2/p+1/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.443 g/mol  logS: -4.39241  SlogP: 1.24  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482933  Sterimol/B1: 2.45901  Sterimol/B2: 3.60127  Sterimol/B3: 4.53999
  Sterimol/B4: 7.08384  Sterimol/L: 20.9676 
 
 Surface and Volume Properties
  Accessible surface: 658.827  Positive charged surface: 416.19  Negative charged surface: 242.637  Volume: 374
  Hydrophobic surface: 490.893  Hydrophilic surface: 167.934
 
 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:


MMs00549341
CHEMBLOCK-ZINC04359582