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ASINEX-ZINC00793068

 MMsINC code: MMs00165631
Type: Neutral
Formula: C24H26N2O3
SMILES:   O(C(=O)CC)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cccc2
InChI:   InChI=1/C24H26N2O3/c1-4-21(28)29-16-11-9-15(10-12-16)23-22-19(13-24(2,3)14-20(22)27)25-17-7-5-6-8-18(17)26-23/h5-12,23,25-26H,4,13-14H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -5.50703  SlogP: 5.3194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145722  Sterimol/B1: 3.47323  Sterimol/B2: 4.10694  Sterimol/B3: 4.9531
  Sterimol/B4: 6.70924  Sterimol/L: 17.0831 
 
 Surface and Volume Properties
  Accessible surface: 632.019  Positive charged surface: 434.281  Negative charged surface: 197.738  Volume: 380.5
  Hydrophobic surface: 480.742  Hydrophilic surface: 151.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.