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IBS-ZINC02417743

 MMsINC code: MMs01857376
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1nn(c2nc3c(cc12)cccc3)CCCC
InChI:   InChI=1/C23H24N4O3/c1-4-5-10-27-22-19(13-15-8-6-7-9-20(15)24-22)21(26-27)25-23(28)16-11-17(29-2)14-18(12-16)30-3/h6-9,11-14H,4-5,10H2,1-3H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -6.81342  SlogP: 4.9205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219982  Sterimol/B1: 2.11259  Sterimol/B2: 2.27308  Sterimol/B3: 4.45302
  Sterimol/B4: 12.0066  Sterimol/L: 17.3838 
 
 Surface and Volume Properties
  Accessible surface: 720.109  Positive charged surface: 501.782  Negative charged surface: 208.15  Volume: 390.5
  Hydrophobic surface: 607.393  Hydrophilic surface: 112.716
 
 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.