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ENAMINE-ZINC05211611

 MMsINC code: MMs01597872
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)NCc1ccc(cc1)C)=O)-c1ccccc1
InChI:   InChI=1/C21H20ClN3O3/c1-14-8-10-16(11-9-14)12-23-18(26)13-28-21(27)19-15(2)24-25(20(19)22)17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -5.69385  SlogP: 3.88214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205589  Sterimol/B1: 3.15094  Sterimol/B2: 4.3302  Sterimol/B3: 4.64399
  Sterimol/B4: 6.03806  Sterimol/L: 22.5854 
 
 Surface and Volume Properties
  Accessible surface: 715.229  Positive charged surface: 377.194  Negative charged surface: 338.035  Volume: 370
  Hydrophobic surface: 612.25  Hydrophilic surface: 102.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.