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IFLAB-ZINC04032965

 MMsINC code: MMs02008103
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(CCCC)c1ccc(cc1)C(=O)NCCC1=Cc2c(NC1=O)c(C)c(cc2)C
InChI:   InChI=1/C24H28N2O3/c1-4-5-14-29-21-10-8-18(9-11-21)23(27)25-13-12-20-15-19-7-6-16(2)17(3)22(19)26-24(20)28/h6-11,15H,4-5,12-14H2,1-3H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.77614  SlogP: 4.63794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291997  Sterimol/B1: 2.41929  Sterimol/B2: 3.72843  Sterimol/B3: 4.4516
  Sterimol/B4: 6.21386  Sterimol/L: 24.4678 
 
 Surface and Volume Properties
  Accessible surface: 728.748  Positive charged surface: 465.918  Negative charged surface: 262.83  Volume: 396.625
  Hydrophobic surface: 604.604  Hydrophilic surface: 124.144
 
 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.