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ASINEX-ZINC01799763

 MMsINC code: MMs00257815
Type: Neutral
Formula: C24H35N3O
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)CNC1CCCCC1
InChI:   InChI=1/C24H35N3O/c1-3-5-15-21-19(11-4-2)24(20-14-9-10-16-22(20)26-21)27-23(28)17-25-18-12-7-6-8-13-18/h9-10,14,16,18,25H,3-8,11-13,15,17H2,1-2H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -6.1501  SlogP: 5.39064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444173  Sterimol/B1: 2.29856  Sterimol/B2: 2.39551  Sterimol/B3: 4.71037
  Sterimol/B4: 10.5826  Sterimol/L: 18.4972 
 
 Surface and Volume Properties
  Accessible surface: 711.095  Positive charged surface: 503.672  Negative charged surface: 202.209  Volume: 407.25
  Hydrophobic surface: 619.284  Hydrophilic surface: 91.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00257816
ASINEX-ZINC01799763