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CHEMBLOCK-ZINC03626556

 MMsINC code: MMs00538876
Type: Neutral
Formula: C22H24N7+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)NCCCC)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23N7/c1-2-3-14-24-20-25-21(28-16-15-23-17-28)27-22(26-20)29(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,15-17H,2-3,14H2,1H3,(H,24,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.483 g/mol  logS: -6.96891  SlogP: 4.1582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051398  Sterimol/B1: 3.38055  Sterimol/B2: 4.0006  Sterimol/B3: 6.38106
  Sterimol/B4: 9.25001  Sterimol/L: 18.2224 
 
 Surface and Volume Properties
  Accessible surface: 703.753  Positive charged surface: 521.533  Negative charged surface: 182.22  Volume: 389.375
  Hydrophobic surface: 521.999  Hydrophilic surface: 181.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00538877
CHEMBLOCK-ZINC03626556