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ASINEX-ZINC04848274

 MMsINC code: MMs00378661
Type: Neutral
Formula: C23H30N4O3
SMILES:   O=C(Nc1ncccc1)CCC(=O)N(Cc1ccccc1)CC(=O)NCCC(C)C
InChI:   InChI=1/C23H30N4O3/c1-18(2)13-15-25-22(29)17-27(16-19-8-4-3-5-9-19)23(30)12-11-21(28)26-20-10-6-7-14-24-20/h3-10,14,18H,11-13,15-17H2,1-2H3,(H,25,29)(H,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -3.9704  SlogP: 3.2578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340259  Sterimol/B1: 2.72603  Sterimol/B2: 3.28946  Sterimol/B3: 4.21081
  Sterimol/B4: 9.72832  Sterimol/L: 22.1716 
 
 Surface and Volume Properties
  Accessible surface: 760.383  Positive charged surface: 515.952  Negative charged surface: 244.431  Volume: 413.75
  Hydrophobic surface: 583.746  Hydrophilic surface: 176.637
 
 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.