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COMGENEX-ZINC04875416

MMsINC code: MMs01165114

Type: Neutral
Formula: C23H26ClN3O
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NCCC(C)C)-c1cc(C)c(cc1)C
InChI:   InChI=1/C23H26ClN3O/c1-15(2)11-12-25-23(28)22-14-20(18-10-9-16(3)17(4)13-18)26-27(22)21-8-6-5-7-19(21)24/h5-10,13-15H,11-12H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.934 g/mol  logS: -7.47457  SlogP: 5.58544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291786  Sterimol/B1: 3.46259  Sterimol/B2: 3.50279  Sterimol/B3: 4.27265
  Sterimol/B4: 6.66572  Sterimol/L: 19.6473 
 
 Surface and Volume Properties
  Accessible surface: 684.774  Positive charged surface: 390.418  Negative charged surface: 294.356  Volume: 392.25
  Hydrophobic surface: 589.589  Hydrophilic surface: 95.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.