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ASINEX-ZINC00857631

 MMsINC code: MMs00195957
Type: Neutral
Formula: C24H28N2O2
SMILES:   O(C(C)C)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cccc2
InChI:   InChI=1/C24H28N2O2/c1-15(2)28-17-11-9-16(10-12-17)23-22-20(13-24(3,4)14-21(22)27)25-18-7-5-6-8-19(18)26-23/h5-12,15,23,25-26H,13-14H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -5.65654  SlogP: 5.7912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241017  Sterimol/B1: 2.45227  Sterimol/B2: 3.18854  Sterimol/B3: 6.10546
  Sterimol/B4: 8.4761  Sterimol/L: 14.6646 
 
 Surface and Volume Properties
  Accessible surface: 616.102  Positive charged surface: 431.181  Negative charged surface: 184.921  Volume: 379.625
  Hydrophobic surface: 473.628  Hydrophilic surface: 142.474
 
 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.