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CHEMBRIDGE-ZINC02461951

MMsINC code: MMs00709488

Type: Tautomer
Formula: C21H24ClN3O2
SMILES:   Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCCN(C)C
InChI:   InChI=1/C21H24ClN3O2/c1-25(2)14-6-13-23-21(27)19(15-16-9-11-18(22)12-10-16)24-20(26)17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,27)(H,24,26)/b19-15-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.895 g/mol  logS: -4.8768  SlogP: 3.1788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348311  Sterimol/B1: 2.7396  Sterimol/B2: 3.85777  Sterimol/B3: 5.12079
  Sterimol/B4: 8.00164  Sterimol/L: 18.7146 
 
 Surface and Volume Properties
  Accessible surface: 690.392  Positive charged surface: 424.312  Negative charged surface: 266.079  Volume: 375
  Hydrophobic surface: 621.539  Hydrophilic surface: 68.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00709487
CHEMBRIDGE-ZINC02461951