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CHEMDIV-ZINC04935224

 MMsINC code: MMs00970588
Type: Neutral
Formula: C24H23ClN4O
SMILES:   Clc1ccccc1CNC(=O)CCC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C
InChI:   InChI=1/C24H23ClN4O/c1-16-20(12-13-24(30)26-15-19-10-6-7-11-21(19)25)17(2)29-23(27-16)14-22(28-29)18-8-4-3-5-9-18/h3-11,14H,12-13,15H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.928 g/mol  logS: -6.06013  SlogP: 5.9035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530283  Sterimol/B1: 2.40375  Sterimol/B2: 3.37355  Sterimol/B3: 4.97496
  Sterimol/B4: 8.57529  Sterimol/L: 21.5699 
 
 Surface and Volume Properties
  Accessible surface: 723.286  Positive charged surface: 376.768  Negative charged surface: 346.519  Volume: 403.375
  Hydrophobic surface: 640.809  Hydrophilic surface: 82.477
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.