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PUBCHEM-ZINC06160555

 MMsINC code: MMs03571825
Type: Neutral
Formula: C22H25ClN4O2
SMILES:   Clc1ccc(cc1)CCNC(=O)C1CCCN(C1)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C22H25ClN4O2/c1-29-18-8-9-19-20(13-18)26-22(25-19)27-12-2-3-16(14-27)21(28)24-11-10-15-4-6-17(23)7-5-15/h4-9,13,16H,2-3,10-12,14H2,1H3,(H,24,28)(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.921 g/mol  logS: -5.4292  SlogP: 3.80017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241329  Sterimol/B1: 3.11332  Sterimol/B2: 3.66143  Sterimol/B3: 3.80276
  Sterimol/B4: 7.81595  Sterimol/L: 23.9494 
 
 Surface and Volume Properties
  Accessible surface: 729.72  Positive charged surface: 469.586  Negative charged surface: 260.133  Volume: 388.75
  Hydrophobic surface: 625.561  Hydrophilic surface: 104.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.