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ASINEX-ZINC00174638

 MMsINC code: MMs00084392
Type: Neutral
Formula: C22H29NO2
SMILES:   O(CC)c1ccc(cc1OC)CNCC1(CCCC1)c1ccccc1
InChI:   InChI=1/C22H29NO2/c1-3-25-20-12-11-18(15-21(20)24-2)16-23-17-22(13-7-8-14-22)19-9-5-4-6-10-19/h4-6,9-12,15,23H,3,7-8,13-14,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.71466  SlogP: 4.9619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996052  Sterimol/B1: 3.67935  Sterimol/B2: 4.81215  Sterimol/B3: 5.01379
  Sterimol/B4: 7.11605  Sterimol/L: 16.7575 
 
 Surface and Volume Properties
  Accessible surface: 652.12  Positive charged surface: 481.007  Negative charged surface: 171.113  Volume: 364
  Hydrophobic surface: 606.606  Hydrophilic surface: 45.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00084393
ASINEX-ZINC00174638