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ASINEX-ZINC00857632

 MMsINC code: MMs00195958
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.109 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: 0.122961  Sterimol/B1: 2.2824  Sterimol/B2: 3.15064  Sterimol/B3: 5.62407
  Sterimol/B4: 8.44253  Sterimol/L: 15.7865 
 
 Surface and Volume Properties
  Accessible surface: 636.989  Positive charged surface: 439.42  Negative charged surface: 197.569  Volume: 379.375
  Hydrophobic surface: 489.974  Hydrophilic surface: 147.015
 
 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.