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IFLAB-ZINC05259458

 MMsINC code: MMs02088340
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)Nc1ccc(cc1)-c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C24H26N4O3/c1-30-21-12-8-18(16-22(21)31-2)24(29)25-19-9-6-17(7-10-19)20-11-13-23(27-26-20)28-14-4-3-5-15-28/h6-13,16H,3-5,14-15H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.692 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: 0.0108599  Sterimol/B1: 2.38661  Sterimol/B2: 2.82339  Sterimol/B3: 3.44117
  Sterimol/B4: 7.32825  Sterimol/L: 24.3627 
 
 Surface and Volume Properties
  Accessible surface: 728.319  Positive charged surface: 507.824  Negative charged surface: 215.761  Volume: 404.125
  Hydrophobic surface: 621.813  Hydrophilic surface: 106.506
 
 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.