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CHEMBRIDGE-ZINC03001749

 MMsINC code: MMs00750178
Type: Neutral
Formula: C20H21NO
SMILES:   O(CCCNCc1ccccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H21NO/c1-2-8-17(9-3-1)16-21-14-7-15-22-20-13-6-11-18-10-4-5-12-19(18)20/h1-6,8-13,21H,7,14-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.394 g/mol  logS: -5.04975  SlogP: 4.6649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287504  Sterimol/B1: 3.61615  Sterimol/B2: 3.63412  Sterimol/B3: 4.00822
  Sterimol/B4: 6.04807  Sterimol/L: 19.2908 
 
 Surface and Volume Properties
  Accessible surface: 595.843  Positive charged surface: 367.792  Negative charged surface: 218.089  Volume: 309.375
  Hydrophobic surface: 573.85  Hydrophilic surface: 21.993
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00750179
CHEMBRIDGE-ZINC03001749