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ASINEX-ZINC02455286

 MMsINC code: MMs00271668
Type: Tautomer
Formula: C26H34N2O3
SMILES:   O(C(=O)C=1C(C2C(=NC=1C)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/h10-13,19,23-24H,6-9,14-15H2,1-5H3/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -4.98197  SlogP: 5.0559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140557  Sterimol/B1: 2.37746  Sterimol/B2: 2.41568  Sterimol/B3: 6.54478
  Sterimol/B4: 9.39643  Sterimol/L: 16.1234 
 
 Surface and Volume Properties
  Accessible surface: 694.664  Positive charged surface: 522.06  Negative charged surface: 172.604  Volume: 430
  Hydrophobic surface: 609.223  Hydrophilic surface: 85.441
 
 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