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IBS-ZINC02418390

 MMsINC code: MMs01857598
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1cc(ccc1)C1CC(=O)c2c(nc(nc2)NC(=O)c2cc(OC)ccc2)C1
InChI:   InChI=1/C22H18ClN3O3/c1-29-17-7-3-5-14(9-17)21(28)26-22-24-12-18-19(25-22)10-15(11-20(18)27)13-4-2-6-16(23)8-13/h2-9,12,15H,10-11H2,1H3,(H,24,25,26,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=76.6355 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: 0.0243215  Sterimol/B1: 3.80844  Sterimol/B2: 4.61393  Sterimol/B3: 4.80655
  Sterimol/B4: 5.59863  Sterimol/L: 21.4784 
 
 Surface and Volume Properties
  Accessible surface: 666.031  Positive charged surface: 388.261  Negative charged surface: 277.77  Volume: 365.875
  Hydrophobic surface: 549.52  Hydrophilic surface: 116.511
 
 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.