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IBS-ZINC02441940

MMsINC code: MMs01865790

Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)c2ccc(OC)cc2)C1
InChI:   InChI=1/C22H18ClN3O3/c1-29-17-8-4-14(5-9-17)21(28)26-22-24-12-18-19(25-22)10-15(11-20(18)27)13-2-6-16(23)7-3-13/h2-9,12,15H,10-11H2,1H3,(H,24,25,26,28)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=78.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -5.87169  SlogP: 4.30357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236365  Sterimol/B1: 3.01871  Sterimol/B2: 3.69205  Sterimol/B3: 3.79686
  Sterimol/B4: 7.89424  Sterimol/L: 21.5615 
 
 Surface and Volume Properties
  Accessible surface: 667.512  Positive charged surface: 388.137  Negative charged surface: 279.375  Volume: 365.75
  Hydrophobic surface: 546.244  Hydrophilic surface: 121.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.