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CHEMBRIDGE-ZINC02941859

 MMsINC code: MMs00742827
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(CC(=O)NN\C(=C/C1(O)c2c(NC1=O)cccc2)\C)c1ccc(cc1C)C(C)C
InChI:   InChI=1/C23H27N3O4/c1-14(2)17-9-10-20(15(3)11-17)30-13-21(27)26-25-16(4)12-23(29)18-7-5-6-8-19(18)24-22(23)28/h5-12,14,25,29H,13H2,1-4H3,(H,24,28)(H,26,27)/b16-12+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -5.46497  SlogP: 3.17322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477883  Sterimol/B1: 2.11042  Sterimol/B2: 3.56126  Sterimol/B3: 5.70244
  Sterimol/B4: 7.38158  Sterimol/L: 20.6292 
 
 Surface and Volume Properties
  Accessible surface: 721.289  Positive charged surface: 446.011  Negative charged surface: 275.278  Volume: 397.375
  Hydrophobic surface: 506.067  Hydrophilic surface: 215.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.