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AURORAFEINCHEMIE-ZINC06665301

 MMsINC code: MMs00477765
Type: Neutral
Formula: C24H20ClN3O
SMILES:   Clc1ccc(cc1)-c1nn(c2ncc3c(CC(CC3=O)(C)C)c12)-c1ccccc1
InChI:   InChI=1/C24H20ClN3O/c1-24(2)12-18-19(20(29)13-24)14-26-23-21(18)22(15-8-10-16(25)11-9-15)27-28(23)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=137.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.897 g/mol  logS: -8.41022  SlogP: 5.89597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721665  Sterimol/B1: 3.45496  Sterimol/B2: 3.73179  Sterimol/B3: 5.46882
  Sterimol/B4: 8.26963  Sterimol/L: 16.0807 
 
 Surface and Volume Properties
  Accessible surface: 631.935  Positive charged surface: 332.458  Negative charged surface: 295.111  Volume: 376.625
  Hydrophobic surface: 544.135  Hydrophilic surface: 87.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.