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IFLAB-ZINC05259246

 MMsINC code: MMs02088161
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1cccc(OC)c1C(=O)Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C23H24N4O3/c1-29-19-9-6-10-20(30-2)22(19)23(28)24-17-8-5-7-16(15-17)18-11-12-21(26-25-18)27-13-3-4-14-27/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=187.428 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: 0.0931558  Sterimol/B1: 2.13351  Sterimol/B2: 2.39763  Sterimol/B3: 7.48284
  Sterimol/B4: 9.71313  Sterimol/L: 18.296 
 
 Surface and Volume Properties
  Accessible surface: 712.382  Positive charged surface: 497.623  Negative charged surface: 208.53  Volume: 388.625
  Hydrophobic surface: 610.663  Hydrophilic surface: 101.719
 
 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.