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CHEMBLOCK-ZINC01079328

 MMsINC code: MMs00514770
Type: Neutral
Formula: C22H22N7+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)N(c1ccccc1)c1ccccc1)N1CCCC1
InChI:   InChI=1/C22H21N7/c1-3-9-18(10-4-1)29(19-11-5-2-6-12-19)22-25-20(27-14-7-8-15-27)24-21(26-22)28-16-13-23-17-28/h1-6,9-13,16-17H,7-8,14-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.781521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.467 g/mol  logS: -6.60804  SlogP: 3.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755839  Sterimol/B1: 3.14258  Sterimol/B2: 4.02765  Sterimol/B3: 6.69879
  Sterimol/B4: 8.79934  Sterimol/L: 15.6211 
 
 Surface and Volume Properties
  Accessible surface: 662.474  Positive charged surface: 502.965  Negative charged surface: 159.51  Volume: 381.25
  Hydrophobic surface: 512.973  Hydrophilic surface: 149.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00514771
CHEMBLOCK-ZINC01079328