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ASINEX-ZINC00891315

 MMsINC code: MMs00209524
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S=C(Nc1ccccc1CC)N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CC1OCCC1
InChI:   InChI=1/C26H29N3O4S/c1-2-17-6-3-4-8-21(17)28-26(34)29(16-20-7-5-9-31-20)15-19-12-18-13-23-24(33-11-10-32-23)14-22(18)27-25(19)30/h3-4,6,8,12-14,20H,2,5,7,9-11,15-16H2,1H3,(H,27,30)(H,28,34)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -7.03033  SlogP: 4.23367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827879  Sterimol/B1: 2.07205  Sterimol/B2: 6.7123  Sterimol/B3: 6.77895
  Sterimol/B4: 6.95119  Sterimol/L: 18.807 
 
 Surface and Volume Properties
  Accessible surface: 739.61  Positive charged surface: 514.249  Negative charged surface: 225.361  Volume: 450.75
  Hydrophobic surface: 604.451  Hydrophilic surface: 135.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.