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IBS-ZINC02229132

 MMsINC code: MMs01809646
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CC(C)C
InChI:   InChI=1/C22H21ClN4O2/c1-13(2)12-27-21-18(11-15-10-17(29-3)7-8-19(15)24-21)20(26-27)25-22(28)14-5-4-6-16(23)9-14/h4-11,13H,12H2,1-3H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=96.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -7.18388  SlogP: 5.4212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247326  Sterimol/B1: 2.43687  Sterimol/B2: 3.45761  Sterimol/B3: 4.11447
  Sterimol/B4: 11.2285  Sterimol/L: 18.0864 
 
 Surface and Volume Properties
  Accessible surface: 688.679  Positive charged surface: 403.921  Negative charged surface: 273.863  Volume: 381.875
  Hydrophobic surface: 580.038  Hydrophilic surface: 108.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.