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CHEMDIV-ZINC03048295

 MMsINC code: MMs00908101
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(CC)c1ccccc1CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H28N2O3/c1-2-29-21-15-9-6-10-17(21)16-26-22(19-13-7-8-14-20(19)24(26)28)23(27)25-18-11-4-3-5-12-18/h6-10,13-15,18,22H,2-5,11-12,16H2,1H3,(H,25,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.33662  SlogP: 4.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178341  Sterimol/B1: 2.38372  Sterimol/B2: 2.64244  Sterimol/B3: 6.41571
  Sterimol/B4: 10.2378  Sterimol/L: 15.8612 
 
 Surface and Volume Properties
  Accessible surface: 640.933  Positive charged surface: 415.142  Negative charged surface: 225.791  Volume: 394.375
  Hydrophobic surface: 566.543  Hydrophilic surface: 74.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.