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ASINEX-ZINC02455286

 MMsINC code: MMs00271665
Type: Tautomer
Formula: C26H34N2O3
SMILES:   O(C(=O)C1C(C2=C(N=C1C)CC(CC2=O)(C)C)c1ccc(N(C)C)cc1)C1CCCC1
InChI:   InChI=1/C26H34N2O3/c1-16-22(25(30)31-19-8-6-7-9-19)23(17-10-12-18(13-11-17)28(4)5)24-20(27-16)14-26(2,3)15-21(24)29/h10-13,19,22-23H,6-9,14-15H2,1-5H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -4.98197  SlogP: 5.0559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122483  Sterimol/B1: 2.34877  Sterimol/B2: 3.14068  Sterimol/B3: 6.93962
  Sterimol/B4: 9.07041  Sterimol/L: 17.7388 
 
 Surface and Volume Properties
  Accessible surface: 712.926  Positive charged surface: 532.659  Negative charged surface: 180.267  Volume: 430.125
  Hydrophobic surface: 628.445  Hydrophilic surface: 84.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00271664
ASINEX-ZINC02455286