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IFLAB-ZINC03007631

MMsINC code: MMs02004485

Type: Neutral
Formula: C22H20ClN3O3
SMILES:   Clc1ccccc1NC(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C22H20ClN3O3/c23-17-8-2-3-9-18(17)24-22(29)21(28)16-13-26(19-10-4-1-7-15(16)19)14-20(27)25-11-5-6-12-25/h1-4,7-10,13H,5-6,11-12,14H2,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.873 g/mol  logS: -5.22338  SlogP: 4.0049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364559  Sterimol/B1: 2.5371  Sterimol/B2: 3.22244  Sterimol/B3: 3.56098
  Sterimol/B4: 10.4378  Sterimol/L: 18.0448 
 
 Surface and Volume Properties
  Accessible surface: 681.582  Positive charged surface: 382.553  Negative charged surface: 293.186  Volume: 376.75
  Hydrophobic surface: 586.307  Hydrophilic surface: 95.275
 
 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.