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IFLAB-ZINC05259234

 MMsINC code: MMs02088155
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1cc(OC)ccc1C(=O)Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C23H24N4O3/c1-29-18-8-9-19(21(15-18)30-2)23(28)24-17-7-5-6-16(14-17)20-10-11-22(26-25-20)27-12-3-4-13-27/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=188.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -5.37654  SlogP: 4.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269453  Sterimol/B1: 2.66595  Sterimol/B2: 4.39193  Sterimol/B3: 4.59394
  Sterimol/B4: 8.07788  Sterimol/L: 20.5079 
 
 Surface and Volume Properties
  Accessible surface: 708.983  Positive charged surface: 499.884  Negative charged surface: 203.977  Volume: 388.625
  Hydrophobic surface: 603.29  Hydrophilic surface: 105.693
 
 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.