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IBS-ZINC02368281

 MMsINC code: MMs01845259
Type: Neutral
Formula: C23H28N4O2
SMILES:   O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc(NC(=O)CC(C)C)cc2)CC(C)C
InChI:   InChI=1/C23H28N4O2/c1-14(2)11-21(28)24-17-7-5-16(6-8-17)23-26-19-10-9-18(13-20(19)27-23)25-22(29)12-15(3)4/h5-10,13-15H,11-12H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -7.37356  SlogP: 5.1991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129319  Sterimol/B1: 2.44801  Sterimol/B2: 3.29972  Sterimol/B3: 3.47106
  Sterimol/B4: 6.38404  Sterimol/L: 25.1151 
 
 Surface and Volume Properties
  Accessible surface: 727.223  Positive charged surface: 485.409  Negative charged surface: 241.814  Volume: 395.375
  Hydrophobic surface: 539.669  Hydrophilic surface: 187.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.