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CHEMDIV-ZINC06797518

 MMsINC code: MMs01026014
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)Nc1c(cccc1C)CC
InChI:   InChI=1/C23H24N4O2/c1-3-17-9-4-8-16(2)21(17)25-20(28)12-7-15-27-22-18(10-5-13-24-22)26-14-6-11-19(26)23(27)29/h4-6,8-11,13-14H,3,7,12,15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -3.88679  SlogP: 4.12219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064965  Sterimol/B1: 2.86817  Sterimol/B2: 3.12143  Sterimol/B3: 4.43662
  Sterimol/B4: 7.90567  Sterimol/L: 17.6865 
 
 Surface and Volume Properties
  Accessible surface: 670.092  Positive charged surface: 410.873  Negative charged surface: 259.219  Volume: 383.25
  Hydrophobic surface: 550.098  Hydrophilic surface: 119.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.