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IBS-ZINC02238980

 MMsINC code: MMs01812670
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1ccc(cc1)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)8-9-19(15)24-21)20(26-27)25-22(28)14-4-6-16(23)7-5-14/h4-11,13H,12H2,1-3H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=99.994 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: 0.0243968  Sterimol/B1: 2.43611  Sterimol/B2: 3.4453  Sterimol/B3: 4.11464
  Sterimol/B4: 10.1229  Sterimol/L: 18.7619 
 
 Surface and Volume Properties
  Accessible surface: 683.26  Positive charged surface: 401.433  Negative charged surface: 271.715  Volume: 379.875
  Hydrophobic surface: 573.595  Hydrophilic surface: 109.665
 
 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.