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IFLAB-ZINC05300075

 MMsINC code: MMs02090604
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)NCCC=1CCCCC=1)CC
InChI:   InChI=1/C24H28N2O4/c1-3-30-24(29)19-16(2)26-21(20(19)18-12-8-5-9-13-18)22(27)23(28)25-15-14-17-10-6-4-7-11-17/h5,8-10,12-13,26H,3-4,6-7,11,14-15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.87456  SlogP: 4.35622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044086  Sterimol/B1: 2.32797  Sterimol/B2: 4.27718  Sterimol/B3: 5.20241
  Sterimol/B4: 7.98393  Sterimol/L: 21.4576 
 
 Surface and Volume Properties
  Accessible surface: 739.266  Positive charged surface: 498.837  Negative charged surface: 240.428  Volume: 407
  Hydrophobic surface: 584.661  Hydrophilic surface: 154.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.