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ASINEX-ZINC05044018

 MMsINC code: MMs00439957
Type: Tautomer
Formula: C22H26N2
SMILES:   N(CC#CCN1c2c(CCc3c1cccc3)cccc2)(CC)CC
InChI:   InChI=1/C22H26N2/c1-3-23(4-2)17-9-10-18-24-21-13-7-5-11-19(21)15-16-20-12-6-8-14-22(20)24/h5-8,11-14H,3-4,15-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.464 g/mol  logS: -4.8356  SlogP: 4.26845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109385  Sterimol/B1: 3.66674  Sterimol/B2: 4.15088  Sterimol/B3: 4.19248
  Sterimol/B4: 7.78732  Sterimol/L: 13.8184 
 
 Surface and Volume Properties
  Accessible surface: 588.406  Positive charged surface: 390.799  Negative charged surface: 197.607  Volume: 349.875
  Hydrophobic surface: 515.173  Hydrophilic surface: 73.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00439956
ASINEX-ZINC05044018