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COMGENEX-ZINC05097438

 MMsINC code: MMs01175163
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cc(ccc1)C(=O)N(CC(=O)NCC(=O)Nc1cc(ccc1)C)C1CC1
InChI:   InChI=1/C21H22ClN3O3/c1-14-4-2-7-17(10-14)24-19(26)12-23-20(27)13-25(18-8-9-18)21(28)15-5-3-6-16(22)11-15/h2-7,10-11,18H,8-9,12-13H2,1H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.35461  SlogP: 3.00792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498298  Sterimol/B1: 2.35135  Sterimol/B2: 5.55241  Sterimol/B3: 5.9746
  Sterimol/B4: 6.07589  Sterimol/L: 18.071 
 
 Surface and Volume Properties
  Accessible surface: 669.335  Positive charged surface: 383.859  Negative charged surface: 285.475  Volume: 375.25
  Hydrophobic surface: 537.316  Hydrophilic surface: 132.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.