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ANALYTICONDISCOVERY-ZINC03841299

 MMsINC code: MMs00028090
Type: Neutral
Formula: C25H26ClN3O3
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)C4CCCC4)C3)C2=O)cc1
InChI:   InChI=1/C25H26ClN3O3/c26-18-8-5-15(6-9-18)17-7-10-21-20(13-17)25(32)29-12-11-19(14-22(29)24(31)28-21)27-23(30)16-3-1-2-4-16/h5-10,13,16,19,22H,1-4,11-12,14H2,(H,27,30)(H,28,31)/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.954 g/mol  logS: -7.00087  SlogP: 4.2387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368293  Sterimol/B1: 2.79932  Sterimol/B2: 4.82591  Sterimol/B3: 4.87867
  Sterimol/B4: 5.19715  Sterimol/L: 22.787 
 
 Surface and Volume Properties
  Accessible surface: 718.161  Positive charged surface: 417.809  Negative charged surface: 289.281  Volume: 417.125
  Hydrophobic surface: 596.623  Hydrophilic surface: 121.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.