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IBS-ZINC02193520

 MMsINC code: MMs01798119
Type: Tautomer
Formula: C22H27N3
SMILES:   N#CC12N(Cc3ccccc3)C3(C(CC1CCCC2)CCCC3)C#N
InChI:   InChI=1/C22H27N3/c23-16-21-12-6-4-10-19(21)14-20-11-5-7-13-22(20,17-24)25(21)15-18-8-2-1-3-9-18/h1-3,8-9,19-20H,4-7,10-15H2/t19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.479 g/mol  logS: -5.05308  SlogP: 5.06387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319492  Sterimol/B1: 2.98139  Sterimol/B2: 5.48119  Sterimol/B3: 5.80013
  Sterimol/B4: 5.98371  Sterimol/L: 12.0571 
 
 Surface and Volume Properties
  Accessible surface: 518.252  Positive charged surface: 336.939  Negative charged surface: 181.313  Volume: 337
  Hydrophobic surface: 449.087  Hydrophilic surface: 69.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs01798118
IBS-ZINC02193520