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NCID-ZINC01729649

 MMsINC code: MMs02352789
Type: Tautomer
Formula: C22H29Cl2N3
SMILES:   Clc1cc(Cl)ccc1\N=C(/NC(CCCN(CC)CC)C)\c1ccccc1
InChI:   InChI=1/C22H29Cl2N3/c1-4-27(5-2)15-9-10-17(3)25-22(18-11-7-6-8-12-18)26-21-14-13-19(23)16-20(21)24/h6-8,11-14,16-17H,4-5,9-10,15H2,1-3H3,(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.401 g/mol  logS: -6.20128  SlogP: 6.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155515  Sterimol/B1: 4.39952  Sterimol/B2: 4.65464  Sterimol/B3: 6.08007
  Sterimol/B4: 6.34225  Sterimol/L: 18.4439 
 
 Surface and Volume Properties
  Accessible surface: 705.743  Positive charged surface: 412.013  Negative charged surface: 293.73  Volume: 403.625
  Hydrophobic surface: 631.882  Hydrophilic surface: 73.861
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02352788
NCID-ZINC01729649