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ASINEX-ZINC04601207

 MMsINC code: MMs00355253
Type: Neutral
Formula: C26H41N3O
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)CN(CCCC)CCCC
InChI:   InChI=1/C26H41N3O/c1-5-9-16-23-21(14-8-4)26(22-15-12-13-17-24(22)27-23)28-25(30)20-29(18-10-6-2)19-11-7-3/h12-13,15,17H,5-11,14,16,18-20H2,1-4H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.634 g/mol  logS: -6.89831  SlogP: 6.37054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171819  Sterimol/B1: 3.15309  Sterimol/B2: 4.56058  Sterimol/B3: 5.29927
  Sterimol/B4: 10.4487  Sterimol/L: 16.6192 
 
 Surface and Volume Properties
  Accessible surface: 782.376  Positive charged surface: 568.721  Negative charged surface: 208.808  Volume: 453.5
  Hydrophobic surface: 658.491  Hydrophilic surface: 123.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00355254
ASINEX-ZINC04601207