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ASINEX-ZINC04726070

 MMsINC code: MMs00366725
Type: Neutral
Formula: C23H20N2
SMILES:   [nH]1c(c(nc1-c1ccc(cc1)CC)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H20N2/c1-2-17-13-15-20(16-14-17)23-24-21(18-9-5-3-6-10-18)22(25-23)19-11-7-4-8-12-19/h3-16H,2H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.427 g/mol  logS: -8.45426  SlogP: 5.97307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372791  Sterimol/B1: 2.30764  Sterimol/B2: 4.05881  Sterimol/B3: 5.80159
  Sterimol/B4: 6.13774  Sterimol/L: 16.8232 
 
 Surface and Volume Properties
  Accessible surface: 612.647  Positive charged surface: 367.445  Negative charged surface: 245.202  Volume: 342
  Hydrophobic surface: 571.065  Hydrophilic surface: 41.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs00366726
ASINEX-ZINC04726070