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CHEMDIV-ZINC04877854

 MMsINC code: MMs00959713
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccc(cc1)CCN1C(=O)c2c(N(CC(=O)NC(CC)C)C1=O)cccc2
InChI:   InChI=1/C22H24ClN3O3/c1-3-15(2)24-20(27)14-26-19-7-5-4-6-18(19)21(28)25(22(26)29)13-12-16-8-10-17(23)11-9-16/h4-11,15H,3,12-14H2,1-2H3,(H,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.31834  SlogP: 3.87957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412209  Sterimol/B1: 2.35316  Sterimol/B2: 3.24903  Sterimol/B3: 3.42792
  Sterimol/B4: 11.4039  Sterimol/L: 18.3603 
 
 Surface and Volume Properties
  Accessible surface: 696.281  Positive charged surface: 396.43  Negative charged surface: 299.851  Volume: 388.875
  Hydrophobic surface: 570.353  Hydrophilic surface: 125.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.