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ASINEX-ZINC04601208

 MMsINC code: MMs00355255
Type: Neutral
Formula: C28H45N3O
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)CN(CCCCC)CCCCC
InChI:   InChI=1/C28H45N3O/c1-5-9-14-20-31(21-15-10-6-2)22-27(32)30-28-23(16-8-4)25(18-11-7-3)29-26-19-13-12-17-24(26)28/h12-13,17,19H,5-11,14-16,18,20-22H2,1-4H3,(H,29,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=240.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.688 g/mol  logS: -7.92875  SlogP: 7.15074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316763  Sterimol/B1: 2.36194  Sterimol/B2: 5.07643  Sterimol/B3: 8.82701
  Sterimol/B4: 12.6039  Sterimol/L: 16.6267 
 
 Surface and Volume Properties
  Accessible surface: 829.36  Positive charged surface: 610.597  Negative charged surface: 214.166  Volume: 488.625
  Hydrophobic surface: 712.737  Hydrophilic surface: 116.623
 
 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


MMs00355256
ASINEX-ZINC04601208