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CHEMDIV-ZINC03893478

 MMsINC code: MMs00917163
Type: Neutral
Formula: C22H35NO2
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C22H35NO2/c1-17-7-6-8-18(2)23(17)15-21(24)16-25-22-13-11-20(12-14-22)19-9-4-3-5-10-19/h11-14,17-19,21,24H,3-10,15-16H2,1-2H3/t17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.527 g/mol  logS: -5.48716  SlogP: 4.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463054  Sterimol/B1: 2.44586  Sterimol/B2: 2.53121  Sterimol/B3: 5.45546
  Sterimol/B4: 7.15566  Sterimol/L: 19.9951 
 
 Surface and Volume Properties
  Accessible surface: 649.633  Positive charged surface: 484.991  Negative charged surface: 164.642  Volume: 372.125
  Hydrophobic surface: 580.245  Hydrophilic surface: 69.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00917164
CHEMDIV-ZINC03893478