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CHEMBRIDGE-ZINC04845493

 MMsINC code: MMs00801920
Type: Neutral
Formula: C22H29NO
SMILES:   O(CCN1CCCCC1)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C22H29NO/c1-22(2,19-9-5-3-6-10-19)20-11-13-21(14-12-20)24-18-17-23-15-7-4-8-16-23/h3,5-6,9-14H,4,7-8,15-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -5.23412  SlogP: 4.8772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768586  Sterimol/B1: 2.35328  Sterimol/B2: 2.67712  Sterimol/B3: 4.97095
  Sterimol/B4: 6.62427  Sterimol/L: 17.4085 
 
 Surface and Volume Properties
  Accessible surface: 619.721  Positive charged surface: 446.086  Negative charged surface: 173.635  Volume: 352.875
  Hydrophobic surface: 584.569  Hydrophilic surface: 35.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00801921
CHEMBRIDGE-ZINC04845493