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ASINEX-ZINC04866068

 MMsINC code: MMs00389658
Type: Neutral
Formula: C22H27NO
SMILES:   OC1(CC=C)C(C)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H27NO/c1-4-15-22(24)16(2)20(18-11-7-5-8-12-18)23-21(17(22)3)19-13-9-6-10-14-19/h4-14,16-17,20-21,23-24H,1,15H2,2-3H3/t16-,17+,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.464 g/mol  logS: -4.33826  SlogP: 4.8426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226719  Sterimol/B1: 2.09577  Sterimol/B2: 5.68057  Sterimol/B3: 5.88259
  Sterimol/B4: 6.62065  Sterimol/L: 13.9043 
 
 Surface and Volume Properties
  Accessible surface: 544.901  Positive charged surface: 324.271  Negative charged surface: 220.63  Volume: 338.625
  Hydrophobic surface: 445.575  Hydrophilic surface: 99.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00389659
ASINEX-ZINC04866068