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CHEMBLOCK-ZINC01079328

 MMsINC code: MMs00514771
Type: Tautomer
Formula: C22H21N7
SMILES:   n1c(nc(nc1N(c1ccccc1)c1ccccc1)-n1ccnc1)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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.459 g/mol  logS: -6.63243  SlogP: 4.1273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104431  Sterimol/B1: 3.40198  Sterimol/B2: 3.91094  Sterimol/B3: 6.237
  Sterimol/B4: 8.96483  Sterimol/L: 15.2193 
 
 Surface and Volume Properties
  Accessible surface: 652.202  Positive charged surface: 448.686  Negative charged surface: 203.516  Volume: 375.75
  Hydrophobic surface: 568.828  Hydrophilic surface: 83.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs00514770
CHEMBLOCK-ZINC01079328