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CHEMBLOCK-ZINC04171629

 MMsINC code: MMs00544970
Type: Ionized
Formula: C23H25N8+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc(n1)-n1ccnc1)N(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C23H24N8/c1-28-14-16-29(17-15-28)21-25-22(30-13-12-24-18-30)27-23(26-21)31(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18H,14-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.509 g/mol  logS: -6.10239  SlogP: 1.8618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630929  Sterimol/B1: 3.08522  Sterimol/B2: 4.07459  Sterimol/B3: 6.72016
  Sterimol/B4: 8.48338  Sterimol/L: 17.3432 
 
 Surface and Volume Properties
  Accessible surface: 697.631  Positive charged surface: 519.247  Negative charged surface: 178.385  Volume: 411.875
  Hydrophobic surface: 567.787  Hydrophilic surface: 129.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00544968
CHEMBLOCK-ZINC04171629