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ASINEX-ZINC04909305

 MMsINC code: MMs00402981
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1ccc(cc1)-c1n[nH]c2c1C(N(C)C2=O)c1ccc(OC)cc1OC
InChI:   InChI=1/C20H18ClN3O3/c1-24-19(14-9-8-13(26-2)10-15(14)27-3)16-17(22-23-18(16)20(24)25)11-4-6-12(21)7-5-11/h4-10,19H,1-3H3,(H,22,23)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=105.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -5.13451  SlogP: 4.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302008  Sterimol/B1: 2.47838  Sterimol/B2: 4.99795  Sterimol/B3: 6.51427
  Sterimol/B4: 8.40821  Sterimol/L: 14.1568 
 
 Surface and Volume Properties
  Accessible surface: 603.879  Positive charged surface: 389.632  Negative charged surface: 214.247  Volume: 346.75
  Hydrophobic surface: 489.783  Hydrophilic surface: 114.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.