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PUBCHEM-ZINC03101971

 MMsINC code: MMs02993925
Type: Neutral
Formula: C24H26N2O3
SMILES:   O(C(=O)C(NC(=O)\C=C\c1ccc(cc1)C(C)C)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C24H26N2O3/c1-16(2)18-11-8-17(9-12-18)10-13-23(27)26-22(24(28)29-3)14-19-15-25-21-7-5-4-6-20(19)21/h4-13,15-16,22,25H,14H2,1-3H3,(H,26,27)/b13-10+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -6.06863  SlogP: 4.20497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699321  Sterimol/B1: 2.30768  Sterimol/B2: 5.45457  Sterimol/B3: 5.55718
  Sterimol/B4: 7.6911  Sterimol/L: 17.5723 
 
 Surface and Volume Properties
  Accessible surface: 703.58  Positive charged surface: 443.597  Negative charged surface: 257.077  Volume: 394.375
  Hydrophobic surface: 554.838  Hydrophilic surface: 148.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.