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IFLAB-ZINC05259457

 MMsINC code: MMs02088339
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C)c1c(cccc1OC)C(=O)Nc1ccc(cc1)-c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C24H26N4O3/c1-30-21-8-6-7-19(23(21)31-2)24(29)25-18-11-9-17(10-12-18)20-13-14-22(27-26-20)28-15-4-3-5-16-28/h6-14H,3-5,15-16H2,1-2H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=178.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.57831  SlogP: 4.4034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161477  Sterimol/B1: 3.04773  Sterimol/B2: 3.45794  Sterimol/B3: 3.79566
  Sterimol/B4: 5.60716  Sterimol/L: 23.703 
 
 Surface and Volume Properties
  Accessible surface: 719.017  Positive charged surface: 504.138  Negative charged surface: 209.196  Volume: 404.25
  Hydrophobic surface: 631.131  Hydrophilic surface: 87.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.