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ASINEX-ZINC04849610

 MMsINC code: MMs00379992
Type: Neutral
Formula: C23H34N4O3
SMILES:   O=C(N(CC(=O)NC1CCCCC1)C1CCCC1)CCC(=O)Nc1nccc(c1)C
InChI:   InChI=1/C23H34N4O3/c1-17-13-14-24-20(15-17)26-21(28)11-12-23(30)27(19-9-5-6-10-19)16-22(29)25-18-7-3-2-4-8-18/h13-15,18-19H,2-12,16H2,1H3,(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)=75.7761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -3.54406  SlogP: 3.32882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493908  Sterimol/B1: 3.08771  Sterimol/B2: 3.93325  Sterimol/B3: 4.21357
  Sterimol/B4: 8.44545  Sterimol/L: 21.7478 
 
 Surface and Volume Properties
  Accessible surface: 738.114  Positive charged surface: 552.571  Negative charged surface: 185.542  Volume: 417
  Hydrophobic surface: 620.405  Hydrophilic surface: 117.709
 
 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.