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IBS-ZINC02254043

 MMsINC code: MMs01815969
Type: Neutral
Formula: C24H26N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C\c1c2c(n(c1)C)cccc2)\C(OCCCC)=O
InChI:   InChI=1/C24H26N2O4/c1-4-5-14-30-24(28)21(25-23(27)17-10-12-19(29-3)13-11-17)15-18-16-26(2)22-9-7-6-8-20(18)22/h6-13,15-16H,4-5,14H2,1-3H3,(H,25,27)/b21-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.55694  SlogP: 4.6603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300475  Sterimol/B1: 3.19895  Sterimol/B2: 3.53383  Sterimol/B3: 4.42749
  Sterimol/B4: 9.97324  Sterimol/L: 20.0011 
 
 Surface and Volume Properties
  Accessible surface: 717.404  Positive charged surface: 475.986  Negative charged surface: 235.615  Volume: 402.5
  Hydrophobic surface: 613.407  Hydrophilic surface: 103.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.