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CHEMBRIDGE-ZINC03460677

 MMsINC code: MMs00753150
Type: Neutral
Formula: C22H31NO
SMILES:   O(CCCNCCCC)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C22H31NO/c1-4-5-16-23-17-9-18-24-21-14-12-20(13-15-21)22(2,3)19-10-7-6-8-11-19/h6-8,10-15,23H,4-5,9,16-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.496 g/mol  logS: -5.59499  SlogP: 5.1711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371374  Sterimol/B1: 3.62092  Sterimol/B2: 4.26852  Sterimol/B3: 4.59649
  Sterimol/B4: 4.65919  Sterimol/L: 22.4273 
 
 Surface and Volume Properties
  Accessible surface: 669.298  Positive charged surface: 480.261  Negative charged surface: 189.037  Volume: 366.375
  Hydrophobic surface: 594.61  Hydrophilic surface: 74.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00753151
CHEMBRIDGE-ZINC03460677