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ASINEX-ZINC02449030

 MMsINC code: MMs00271543
Type: Neutral
Formula: C24H23N3O4
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)NC(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C24H23N3O4/c1-14-4-6-15(7-5-14)23(29)27-24-25-13-18-19(26-24)10-17(11-20(18)28)16-8-9-21(30-2)22(12-16)31-3/h4-9,12-13,17H,10-11H2,1-3H3,(H,25,26,27,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.6617  SlogP: 3.96719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590413  Sterimol/B1: 2.47401  Sterimol/B2: 4.15264  Sterimol/B3: 5.30441
  Sterimol/B4: 8.04558  Sterimol/L: 21.8486 
 
 Surface and Volume Properties
  Accessible surface: 715.879  Positive charged surface: 498.617  Negative charged surface: 217.262  Volume: 395.75
  Hydrophobic surface: 585.815  Hydrophilic surface: 130.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.