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IBS-ZINC02317285

 MMsINC code: MMs01830942
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccc(nc1)NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC(C)C
InChI:   InChI=1/C20H20ClN3O3/c1-12(2)9-10-24-15-6-4-3-5-14(15)18(25)17(20(24)27)19(26)23-16-8-7-13(21)11-22-16/h3-8,11-12,25H,9-10H2,1-2H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=88.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -5.13613  SlogP: 4.0355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466541  Sterimol/B1: 2.13165  Sterimol/B2: 2.85939  Sterimol/B3: 4.35793
  Sterimol/B4: 9.26031  Sterimol/L: 18.2757 
 
 Surface and Volume Properties
  Accessible surface: 640.921  Positive charged surface: 360.95  Negative charged surface: 279.971  Volume: 351.75
  Hydrophobic surface: 480.751  Hydrophilic surface: 160.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.