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IFLAB-ZINC05259312

 MMsINC code: MMs02088202
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C23H24N4O3/c1-29-19-13-17(14-20(15-19)30-2)23(28)24-18-7-5-16(6-8-18)21-9-10-22(26-25-21)27-11-3-4-12-27/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=176.407 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: 0.0132696  Sterimol/B1: 2.40296  Sterimol/B2: 3.11923  Sterimol/B3: 3.65814
  Sterimol/B4: 6.9172  Sterimol/L: 22.6395 
 
 Surface and Volume Properties
  Accessible surface: 708.43  Positive charged surface: 487.746  Negative charged surface: 215.133  Volume: 387.25
  Hydrophobic surface: 591.221  Hydrophilic surface: 117.209
 
 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.