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IBS-ZINC02202175

 MMsINC code: MMs01801021
Type: Tautomer
Formula: C24H32N2
SMILES:   n1c2c(n(CCCCC)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C24H32N2/c1-5-6-9-16-26-23-11-8-7-10-22(23)25-24(26)19(4)21-14-12-20(13-15-21)17-18(2)3/h7-8,10-15,18-19H,5-6,9,16-17H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.534 g/mol  logS: -7.11411  SlogP: 6.84317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22493  Sterimol/B1: 2.274  Sterimol/B2: 4.18324  Sterimol/B3: 5.9641
  Sterimol/B4: 11.5513  Sterimol/L: 14.7192 
 
 Surface and Volume Properties
  Accessible surface: 677.789  Positive charged surface: 460.501  Negative charged surface: 217.288  Volume: 391.625
  Hydrophobic surface: 583.953  Hydrophilic surface: 93.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01801020
IBS-ZINC02202175