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ENAMINE-ZINC05211700

 MMsINC code: MMs01597932
Type: Neutral
Formula: C20H17ClN4O4
SMILES:   Clc1n(nc(C)c1C(OCC(=O)Nc1ccccc1C(=O)N)=O)-c1ccccc1
InChI:   InChI=1/C20H17ClN4O4/c1-12-17(18(21)25(24-12)13-7-3-2-4-8-13)20(28)29-11-16(26)23-15-10-6-5-9-14(15)19(22)27/h2-10H,11H2,1H3,(H2,22,27)(H,23,26)

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Potential Energy
Epot(MMFF94)=117.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.833 g/mol  logS: -5.52801  SlogP: 2.72852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327795  Sterimol/B1: 2.17259  Sterimol/B2: 2.33595  Sterimol/B3: 5.60898
  Sterimol/B4: 8.20241  Sterimol/L: 20.0107 
 
 Surface and Volume Properties
  Accessible surface: 677.942  Positive charged surface: 347.603  Negative charged surface: 330.339  Volume: 361.625
  Hydrophobic surface: 504.333  Hydrophilic surface: 173.609
 
 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.