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CHEMBLOCK-ZINC01079332

 MMsINC code: MMs00514774
Type: Neutral
Formula: C21H22N7+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)NC(C)C)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H21N7/c1-16(2)23-19-24-20(27-14-13-22-15-27)26-21(25-19)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16H,1-2H3,(H,23,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.456 g/mol  logS: -6.57913  SlogP: 3.7665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890317  Sterimol/B1: 3.19316  Sterimol/B2: 4.06626  Sterimol/B3: 4.2673
  Sterimol/B4: 9.9357  Sterimol/L: 14.7235 
 
 Surface and Volume Properties
  Accessible surface: 665.633  Positive charged surface: 480.735  Negative charged surface: 184.899  Volume: 374.75
  Hydrophobic surface: 479.743  Hydrophilic surface: 185.89
 
 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


MMs00514775
CHEMBLOCK-ZINC01079332