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PUBCHEM-ZINC06416350

 MMsINC code: MMs03717440
Type: Neutral
Formula: C22H26ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCC(NC(=O)C)C)c2cc1
InChI:   InChI=1/C22H26ClN3O2/c1-14(25-15(2)27)6-4-5-11-24-22-18-9-7-16(23)12-21(18)26-20-10-8-17(28-3)13-19(20)22/h7-10,12-14H,4-6,11H2,1-3H3,(H,24,26)(H,25,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.922 g/mol  logS: -5.51368  SlogP: 5.1568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100639  Sterimol/B1: 2.28425  Sterimol/B2: 6.21055  Sterimol/B3: 7.24739
  Sterimol/B4: 8.08533  Sterimol/L: 15.8868 
 
 Surface and Volume Properties
  Accessible surface: 706.579  Positive charged surface: 439.856  Negative charged surface: 258.281  Volume: 389.75
  Hydrophobic surface: 590.653  Hydrophilic surface: 115.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.