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ASINEX-ZINC02298705

 MMsINC code: MMs00268199
Type: Neutral
Formula: C23H33N3O
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)CN1CCCCC1
InChI:   InChI=1/C23H33N3O/c1-3-5-13-20-18(11-4-2)23(19-12-7-8-14-21(19)24-20)25-22(27)17-26-15-9-6-10-16-26/h7-8,12,14H,3-6,9-11,13,15-17H2,1-2H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.537 g/mol  logS: -5.56406  SlogP: 4.95424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838539  Sterimol/B1: 2.39817  Sterimol/B2: 2.81005  Sterimol/B3: 4.96541
  Sterimol/B4: 10.5402  Sterimol/L: 16.4423 
 
 Surface and Volume Properties
  Accessible surface: 662.482  Positive charged surface: 486.31  Negative charged surface: 171.78  Volume: 389.25
  Hydrophobic surface: 588.874  Hydrophilic surface: 73.608
 
 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


MMs00268200
ASINEX-ZINC02298705