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ENAMINE-ZINC05517607

 MMsINC code: MMs01619487
Type: Neutral
Formula: C23H18ClN3O2
SMILES:   Clc1ccccc1NC(=O)c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C23H18ClN3O2/c1-29-18-13-11-16(12-14-18)22-19(15-27(26-22)17-7-3-2-4-8-17)23(28)25-21-10-6-5-9-20(21)24/h2-15H,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=124.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.869 g/mol  logS: -6.68863  SlogP: 5.4536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274138  Sterimol/B1: 2.26456  Sterimol/B2: 2.71352  Sterimol/B3: 3.51522
  Sterimol/B4: 12.1496  Sterimol/L: 16.4875 
 
 Surface and Volume Properties
  Accessible surface: 678.521  Positive charged surface: 355.245  Negative charged surface: 323.276  Volume: 375.875
  Hydrophobic surface: 622.761  Hydrophilic surface: 55.76
 
 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.