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PUBCHEM-ZINC04879161

MMsINC code: MMs03181344

Type: Neutral
Formula: C24H23N3O7
SMILES:   O1C(COC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)CC1N1N=CC(=O)NC1=
O
InChI:   InChI=1/C24H23N3O7/c1-14-3-7-16(8-4-14)22(29)32-13-19-18(34-23(30)17-9-5-15(2)6-10-17)11-21(33-19)27-24(31)26-20(28)12-25-27/h3-10,12,18-19,21H,11,13H2,1-2H3,(H,26,28,31)/t18-,19+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=104.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.462 g/mol  logS: -5.94769  SlogP: 2.33844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918055  Sterimol/B1: 2.84963  Sterimol/B2: 3.15225  Sterimol/B3: 5.21437
  Sterimol/B4: 12.1324  Sterimol/L: 20.0501 
 
 Surface and Volume Properties
  Accessible surface: 790.938  Positive charged surface: 468.06  Negative charged surface: 322.878  Volume: 421.125
  Hydrophobic surface: 551.951  Hydrophilic surface: 238.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.