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CHEMDIV-ZINC03030698

 MMsINC code: MMs00905280
Type: Neutral
Formula: C22H26ClN3O2
SMILES:   Clc1ccc(N2C(c3c(c(n(C)c3C)C)C2=O)C(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C22H26ClN3O2/c1-13-18-19(14(2)25(13)3)22(28)26(17-11-9-15(23)10-12-17)20(18)21(27)24-16-7-5-4-6-8-16/h9-12,16,20H,4-8H2,1-3H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.922 g/mol  logS: -4.71329  SlogP: 4.90044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109678  Sterimol/B1: 2.24187  Sterimol/B2: 3.33392  Sterimol/B3: 5.34707
  Sterimol/B4: 12.2408  Sterimol/L: 14.7997 
 
 Surface and Volume Properties
  Accessible surface: 647.173  Positive charged surface: 398.002  Negative charged surface: 249.172  Volume: 381.875
  Hydrophobic surface: 587.209  Hydrophilic surface: 59.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.