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IBS-ZINC02155356

 MMsINC code: MMs01796668
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C24H28N2O4/c1-16(2)12-13-30-19-10-8-17(9-11-19)23(27)26-22(24(28)29-3)14-18-15-25-21-7-5-4-6-20(18)21/h4-11,15-16,22,25H,12-14H2,1-3H3,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.66825  SlogP: 4.10687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659586  Sterimol/B1: 3.35874  Sterimol/B2: 5.34034  Sterimol/B3: 6.41969
  Sterimol/B4: 6.85233  Sterimol/L: 19.5111 
 
 Surface and Volume Properties
  Accessible surface: 741.88  Positive charged surface: 482.897  Negative charged surface: 254.98  Volume: 407
  Hydrophobic surface: 595.878  Hydrophilic surface: 146.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.