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PUBCHEM-ZINC01843557

 MMsINC code: MMs02822601
Type: Neutral
Formula: C24H21N3O4
SMILES:   Oc1cc(ccc1O)CCN1C(=Nc2c(cccc2)C1=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C24H21N3O4/c28-20-11-10-16(14-21(20)29)12-13-27-22(15-25-23(30)17-6-2-1-3-7-17)26-19-9-5-4-8-18(19)24(27)31/h1-11,14,28-29H,12-13,15H2,(H,25,30)

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Potential Energy
Epot(MMFF94)=93.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.1314  SlogP: 3.25627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152905  Sterimol/B1: 2.45197  Sterimol/B2: 3.12904  Sterimol/B3: 3.5285
  Sterimol/B4: 11.4356  Sterimol/L: 18.1955 
 
 Surface and Volume Properties
  Accessible surface: 688.846  Positive charged surface: 389.434  Negative charged surface: 299.413  Volume: 388.75
  Hydrophobic surface: 511.949  Hydrophilic surface: 176.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.