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CHEMBLOCK-ZINC01080488

 MMsINC code: MMs00515261
Type: Neutral
Formula: C23H25N7+2
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)N1CC[NH+](CC1)Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H23N7/c1-3-7-19(8-4-1)17-28-13-15-29(16-14-28)22-25-21(20-9-5-2-6-10-20)26-23(27-22)30-12-11-24-18-30/h1-12,18H,13-17H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.502 g/mol  logS: -6.35469  SlogP: 1.3149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424106  Sterimol/B1: 3.48858  Sterimol/B2: 3.84476  Sterimol/B3: 6.02384
  Sterimol/B4: 8.21854  Sterimol/L: 17.7868 
 
 Surface and Volume Properties
  Accessible surface: 705.292  Positive charged surface: 521.01  Negative charged surface: 178.921  Volume: 400.125
  Hydrophobic surface: 521.702  Hydrophilic surface: 183.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00515263
CHEMBLOCK-ZINC01080488


MMs00515262
CHEMBLOCK-ZINC01080488