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ASINEX-ZINC04601174

 MMsINC code: MMs00355243
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(CCC)C(=O)/C(/NC(=O)c1ccccc1)=C/c1cc2c3c(n(c2cc1)C)cccc3
InChI:   InChI=1/C26H24N2O3/c1-3-15-31-26(30)22(27-25(29)19-9-5-4-6-10-19)17-18-13-14-24-21(16-18)20-11-7-8-12-23(20)28(24)2/h4-14,16-17H,3,15H2,1-2H3,(H,27,29)/b22-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.83802  SlogP: 5.4148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107471  Sterimol/B1: 2.10948  Sterimol/B2: 2.44221  Sterimol/B3: 6.9776
  Sterimol/B4: 9.14754  Sterimol/L: 19.0545 
 
 Surface and Volume Properties
  Accessible surface: 714.223  Positive charged surface: 428.019  Negative charged surface: 279.05  Volume: 411
  Hydrophobic surface: 643.234  Hydrophilic surface: 70.989
 
 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.