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ASINEX-ZINC03075074

 MMsINC code: MMs00285466
Type: Neutral
Formula: C24H35N3O
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)CN1CCCCCC1
InChI:   InChI=1/C24H35N3O/c1-3-5-14-21-19(12-4-2)24(20-13-8-9-15-22(20)25-21)26-23(28)18-27-16-10-6-7-11-17-27/h8-9,13,15H,3-7,10-12,14,16-18H2,1-2H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -5.76583  SlogP: 5.34434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769757  Sterimol/B1: 2.4334  Sterimol/B2: 2.51827  Sterimol/B3: 4.71253
  Sterimol/B4: 11.6355  Sterimol/L: 15.276 
 
 Surface and Volume Properties
  Accessible surface: 664.315  Positive charged surface: 485.733  Negative charged surface: 173.117  Volume: 407.375
  Hydrophobic surface: 590.403  Hydrophilic surface: 73.912
 
 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


MMs00285467
ASINEX-ZINC03075074