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IBS-ZINC02444157

 MMsINC code: MMs01866515
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(C)c1ccc(cc1)CC(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CCC
InChI:   InChI=1/C23H24N4O2/c1-4-11-27-23-19(14-17-8-5-15(2)12-20(17)24-23)22(26-27)25-21(28)13-16-6-9-18(29-3)10-7-16/h5-10,12,14H,4,11,13H2,1-3H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -6.78321  SlogP: 4.75909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331606  Sterimol/B1: 2.01582  Sterimol/B2: 3.59016  Sterimol/B3: 3.64653
  Sterimol/B4: 10.3685  Sterimol/L: 21.369 
 
 Surface and Volume Properties
  Accessible surface: 715.854  Positive charged surface: 488.602  Negative charged surface: 216.403  Volume: 386
  Hydrophobic surface: 613.334  Hydrophilic surface: 102.52
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.