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NCID-ZINC04830678

 MMsINC code: MMs02410791
Type: Neutral
Formula: C24H21N3O6
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(Nc2ccc(NC(=O)C)cc2)ccc3NCCO)c(O)cc1
InChI:   InChI=1/C24H21N3O6/c1-12(29)26-13-2-4-14(5-3-13)27-16-7-6-15(25-10-11-28)19-20(16)24(33)22-18(31)9-8-17(30)21(22)23(19)32/h2-9,25,27-28,30-31H,10-11H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.447 g/mol  logS: -4.58479  SlogP: 2.9794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909812  Sterimol/B1: 2.40162  Sterimol/B2: 4.87177  Sterimol/B3: 5.87374
  Sterimol/B4: 7.45295  Sterimol/L: 19.2241 
 
 Surface and Volume Properties
  Accessible surface: 691.602  Positive charged surface: 457.304  Negative charged surface: 234.298  Volume: 394.5
  Hydrophobic surface: 448.763  Hydrophilic surface: 242.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.