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CHEMDIV-ZINC06794493

 MMsINC code: MMs01024790
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C)c1cc2n(Cc3ccc(cc3)C=C)c(C(O)=O)c(c2cc1)CNC1CCCCC1
InChI:   InChI=1/C26H30N2O3/c1-3-18-9-11-19(12-10-18)17-28-24-15-21(31-2)13-14-22(24)23(25(28)26(29)30)16-27-20-7-5-4-6-8-20/h3,9-15,20,27H,1,4-8,16-17H2,2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.81772  SlogP: 5.9945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750554  Sterimol/B1: 2.31444  Sterimol/B2: 4.00051  Sterimol/B3: 4.31179
  Sterimol/B4: 11.1582  Sterimol/L: 19.425 
 
 Surface and Volume Properties
  Accessible surface: 718.376  Positive charged surface: 480.882  Negative charged surface: 232.773  Volume: 421.75
  Hydrophobic surface: 576.858  Hydrophilic surface: 141.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.