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IBS-ZINC04295257

 MMsINC code: MMs01882991
Type: Neutral
Formula: C24H23ClN4O
SMILES:   Clc1cc(ccc1)C1CC(=O)c2c(nc(nc2)N2CCN(CC2)c2ccccc2)C1
InChI:   InChI=1/C24H23ClN4O/c25-19-6-4-5-17(13-19)18-14-22-21(23(30)15-18)16-26-24(27-22)29-11-9-28(10-12-29)20-7-2-1-3-8-20/h1-8,13,16,18H,9-12,14-15H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=179.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.928 g/mol  logS: -5.64932  SlogP: 4.36927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396901  Sterimol/B1: 3.00477  Sterimol/B2: 3.89588  Sterimol/B3: 4.91582
  Sterimol/B4: 6.84876  Sterimol/L: 20.5511 
 
 Surface and Volume Properties
  Accessible surface: 688.29  Positive charged surface: 423.004  Negative charged surface: 265.287  Volume: 394.5
  Hydrophobic surface: 603.523  Hydrophilic surface: 84.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.