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ASINEX-ZINC04935191

 MMsINC code: MMs00405396
Type: Neutral
Formula: C25H20ClNO3
SMILES:   Clc1ccc(cc1)CN(C(=O)C1=Cc2c(OC1=O)cccc2)CCc1ccccc1
InChI:   InChI=1/C25H20ClNO3/c26-21-12-10-19(11-13-21)17-27(15-14-18-6-2-1-3-7-18)24(28)22-16-20-8-4-5-9-23(20)30-25(22)29/h1-13,16H,14-15,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.892 g/mol  logS: -7.17873  SlogP: 5.18027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170605  Sterimol/B1: 2.39785  Sterimol/B2: 3.59966  Sterimol/B3: 5.14807
  Sterimol/B4: 11.5372  Sterimol/L: 15.9481 
 
 Surface and Volume Properties
  Accessible surface: 673.518  Positive charged surface: 328.597  Negative charged surface: 344.921  Volume: 392.25
  Hydrophobic surface: 606.003  Hydrophilic surface: 67.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.