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PUBCHEM-ZINC05759035

 MMsINC code: MMs03373097
Type: Neutral
Formula: C21H35NO2
SMILES:   OCCNC(=O)CC(C)c1ccc(cc1)CC(CCCC(C)C)C
InChI:   InChI=1/C21H35NO2/c1-16(2)6-5-7-17(3)14-19-8-10-20(11-9-19)18(4)15-21(24)22-12-13-23/h8-11,16-18,23H,5-7,12-15H2,1-4H3,(H,22,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.516 g/mol  logS: -6.38276  SlogP: 4.29357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387814  Sterimol/B1: 3.48674  Sterimol/B2: 4.27633  Sterimol/B3: 4.7006
  Sterimol/B4: 6.40666  Sterimol/L: 21.1655 
 
 Surface and Volume Properties
  Accessible surface: 692.345  Positive charged surface: 517.945  Negative charged surface: 174.4  Volume: 373.5
  Hydrophobic surface: 525.576  Hydrophilic surface: 166.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.