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ASINEX-ZINC03077640

 MMsINC code: MMs00285501
Type: Neutral
Formula: C22H31N3O
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)CN1CCCC1
InChI:   InChI=1/C22H31N3O/c1-3-5-12-19-17(10-4-2)22(18-11-6-7-13-20(18)23-19)24-21(26)16-25-14-8-9-15-25/h6-7,11,13H,3-5,8-10,12,14-16H2,1-2H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.51 g/mol  logS: -5.36229  SlogP: 4.56414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686024  Sterimol/B1: 2.28647  Sterimol/B2: 2.44028  Sterimol/B3: 4.82391
  Sterimol/B4: 10.9373  Sterimol/L: 15.8359 
 
 Surface and Volume Properties
  Accessible surface: 632.128  Positive charged surface: 456.817  Negative charged surface: 170.763  Volume: 371.125
  Hydrophobic surface: 551.174  Hydrophilic surface: 80.954
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00285502
ASINEX-ZINC03077640