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IBS-ZINC05533369

 MMsINC code: MMs01955296
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(C)c1cc2c(nc3n(nc(NC(=O)c4ccc(cc4)C)c3c2)CCCC)cc1
InChI:   InChI=1/C23H24N4O2/c1-4-5-12-27-22-19(14-17-13-18(29-3)10-11-20(17)24-22)21(26-27)25-23(28)16-8-6-15(2)7-9-16/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -7.23696  SlogP: 5.22032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247785  Sterimol/B1: 2.09823  Sterimol/B2: 2.43111  Sterimol/B3: 4.42534
  Sterimol/B4: 13.5579  Sterimol/L: 18.3166 
 
 Surface and Volume Properties
  Accessible surface: 701.976  Positive charged surface: 466.636  Negative charged surface: 225.503  Volume: 385.375
  Hydrophobic surface: 600.056  Hydrophilic surface: 101.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.