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CHEMDIV-ZINC06857928

 MMsINC code: MMs01047534
Type: Neutral
Formula: C24H21ClN4O
SMILES:   Clc1ccccc1CNC(=O)c1c2c(nc(c1)C1CC1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C24H21ClN4O/c1-15-22-19(24(30)26-14-17-7-5-6-10-20(17)25)13-21(16-11-12-16)27-23(22)29(28-15)18-8-3-2-4-9-18/h2-10,13,16H,11-12,14H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.912 g/mol  logS: -6.94099  SlogP: 5.45612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635428  Sterimol/B1: 2.33875  Sterimol/B2: 2.77533  Sterimol/B3: 5.11469
  Sterimol/B4: 9.92779  Sterimol/L: 19.151 
 
 Surface and Volume Properties
  Accessible surface: 697.368  Positive charged surface: 376.207  Negative charged surface: 315.677  Volume: 395.75
  Hydrophobic surface: 612.016  Hydrophilic surface: 85.352
 
 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: no related molecules available.