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ASINEX-ZINC04413133

 MMsINC code: MMs00334120
Type: Neutral
Formula: C22H29N3O
SMILES:   O1CCN(CC1)CCCNCc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C22H29N3O/c1-2-25-21-7-4-3-6-19(21)20-16-18(8-9-22(20)25)17-23-10-5-11-24-12-14-26-15-13-24/h3-4,6-9,16,23H,2,5,10-15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -3.87432  SlogP: 4.1591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673874  Sterimol/B1: 1.969  Sterimol/B2: 2.79382  Sterimol/B3: 6.48336
  Sterimol/B4: 7.67226  Sterimol/L: 19.5905 
 
 Surface and Volume Properties
  Accessible surface: 676.003  Positive charged surface: 497.724  Negative charged surface: 166.627  Volume: 370.375
  Hydrophobic surface: 616.393  Hydrophilic surface: 59.61
 
 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


MMs00334121
ASINEX-ZINC04413133