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ASINEX-ZINC04849609

 MMsINC code: MMs00379991
Type: Neutral
Formula: C24H36N4O3
SMILES:   O=C(N(CC(=O)NC1CCCCC1)C1CCCCC1)CCC(=O)Nc1nccc(c1)C
InChI:   InChI=1/C24H36N4O3/c1-18-14-15-25-21(16-18)27-22(29)12-13-24(31)28(20-10-6-3-7-11-20)17-23(30)26-19-8-4-2-5-9-19/h14-16,19-20H,2-13,17H2,1H3,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -4.05928  SlogP: 3.71892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605659  Sterimol/B1: 3.27062  Sterimol/B2: 4.39925  Sterimol/B3: 7.30779
  Sterimol/B4: 7.88444  Sterimol/L: 18.2364 
 
 Surface and Volume Properties
  Accessible surface: 774.174  Positive charged surface: 596.191  Negative charged surface: 177.983  Volume: 432.75
  Hydrophobic surface: 669.633  Hydrophilic surface: 104.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.