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CHEMBLOCK-ZINC01079827

 MMsINC code: MMs00514957
Type: Tautomer
Formula: C22H21N7
SMILES:   n1c(nc(nc1N1CCN(CC1)c1ccccc1)-n1ccnc1)-c1ccccc1
InChI:   InChI=1/C22H21N7/c1-3-7-18(8-4-1)20-24-21(26-22(25-20)29-12-11-23-17-29)28-15-13-27(14-16-28)19-9-5-2-6-10-19/h1-12,17H,13-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.459 g/mol  logS: -6.45943  SlogP: 3.0509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028841  Sterimol/B1: 2.7325  Sterimol/B2: 2.95575  Sterimol/B3: 3.60891
  Sterimol/B4: 10.7765  Sterimol/L: 18.6094 
 
 Surface and Volume Properties
  Accessible surface: 656.113  Positive charged surface: 428.145  Negative charged surface: 222.432  Volume: 372.125
  Hydrophobic surface: 555.249  Hydrophilic surface: 100.864
 
 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:


MMs00514956
CHEMBLOCK-ZINC01079827