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CHEMBLOCK-ZINC01432710

 MMsINC code: MMs00524599
Type: Neutral
Formula: C22H19ClN4O2
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc2nc3n(CCN(C3)Cc3occc3)c2cc1
InChI:   InChI=1/C22H19ClN4O2/c23-16-5-3-15(4-6-16)22(28)24-17-7-8-20-19(12-17)25-21-14-26(9-10-27(20)21)13-18-2-1-11-29-18/h1-8,11-12H,9-10,13-14H2,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.873 g/mol  logS: -5.77445  SlogP: 5.35  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228745  Sterimol/B1: 2.40818  Sterimol/B2: 2.87179  Sterimol/B3: 4.56878
  Sterimol/B4: 7.71719  Sterimol/L: 21.0309 
 
 Surface and Volume Properties
  Accessible surface: 673.139  Positive charged surface: 363.997  Negative charged surface: 309.143  Volume: 371
  Hydrophobic surface: 591.393  Hydrophilic surface: 81.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00524600
CHEMBLOCK-ZINC01432710