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CHEMDIV-ZINC06635251

 MMsINC code: MMs00999039
Type: Neutral
Formula: C20H18ClN3O4
SMILES:   Clc1cc(NC(=O)COC(=O)C2=CN(c3nc(ccc3C2=O)C)CC)ccc1
InChI:   InChI=1/C20H18ClN3O4/c1-3-24-10-16(18(26)15-8-7-12(2)22-19(15)24)20(27)28-11-17(25)23-14-6-4-5-13(21)9-14/h4-10H,3,11H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=87.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.834 g/mol  logS: -4.88081  SlogP: 3.13182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0170633  Sterimol/B1: 2.03302  Sterimol/B2: 2.20748  Sterimol/B3: 4.4203
  Sterimol/B4: 7.85995  Sterimol/L: 20.4379 
 
 Surface and Volume Properties
  Accessible surface: 665.307  Positive charged surface: 386.435  Negative charged surface: 278.872  Volume: 356.625
  Hydrophobic surface: 515.241  Hydrophilic surface: 150.066
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.