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IBS-ZINC02201052

 MMsINC code: MMs01800594
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1cc(-c2[nH]nc3c2C(N(CCO)C3=O)c2ccccc2)c(O)cc1C
InChI:   InChI=1/C20H18ClN3O3/c1-11-9-15(26)13(10-14(11)21)17-16-18(23-22-17)20(27)24(7-8-25)19(16)12-5-3-2-4-6-12/h2-6,9-10,19,25-26H,7-8H2,1H3,(H,22,23)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=115.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -4.62973  SlogP: 3.37712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229311  Sterimol/B1: 3.48362  Sterimol/B2: 4.48766  Sterimol/B3: 5.59904
  Sterimol/B4: 6.30545  Sterimol/L: 14.7684 
 
 Surface and Volume Properties
  Accessible surface: 592.341  Positive charged surface: 342.064  Negative charged surface: 250.277  Volume: 346.375
  Hydrophobic surface: 415.768  Hydrophilic surface: 176.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.