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IFLAB-ZINC05259317

 MMsINC code: MMs02088207
Type: Neutral
Formula: C24H20N4O3
SMILES:   O1c2c(C=C(C(=O)Nc3ccc(cc3)-c3nnc(N4CCCC4)cc3)C1=O)cccc2
InChI:   InChI=1/C24H20N4O3/c29-23(19-15-17-5-1-2-6-21(17)31-24(19)30)25-18-9-7-16(8-10-18)20-11-12-22(27-26-20)28-13-3-4-14-28/h1-2,5-12,15H,3-4,13-14H2,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -6.69793  SlogP: 3.6849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103881  Sterimol/B1: 2.75102  Sterimol/B2: 3.27566  Sterimol/B3: 3.38434
  Sterimol/B4: 5.44994  Sterimol/L: 23.603 
 
 Surface and Volume Properties
  Accessible surface: 685.859  Positive charged surface: 402.041  Negative charged surface: 278.902  Volume: 384
  Hydrophobic surface: 536.093  Hydrophilic surface: 149.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.