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IFLAB-ZINC02716336

 MMsINC code: MMs02000873
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(CC(=O)NC1CCCCC1)c1c2c(ccc1)C(=O)N(CC2)Cc1ccccc1
InChI:   InChI=1/C24H28N2O3/c27-23(25-19-10-5-2-6-11-19)17-29-22-13-7-12-21-20(22)14-15-26(24(21)28)16-18-8-3-1-4-9-18/h1,3-4,7-9,12-13,19H,2,5-6,10-11,14-17H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.07088  SlogP: 3.97917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367006  Sterimol/B1: 2.28069  Sterimol/B2: 3.38114  Sterimol/B3: 5.32867
  Sterimol/B4: 7.86173  Sterimol/L: 20.5364 
 
 Surface and Volume Properties
  Accessible surface: 700.446  Positive charged surface: 482.041  Negative charged surface: 218.406  Volume: 392.375
  Hydrophobic surface: 621.065  Hydrophilic surface: 79.381
 
 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.