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NCID-ZINC04404244

 MMsINC code: MMs02385104
Type: Neutral
Formula: C21H31NO2
SMILES:   O(C(=O)C(C1CCCCC1)c1ccccc1)C1CCCN(C1)CC
InChI:   InChI=1/C21H31NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3,5-6,10-11,18-20H,2,4,7-9,12-16H2,1H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.484 g/mol  logS: -5.28139  SlogP: 4.378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109366  Sterimol/B1: 3.02534  Sterimol/B2: 5.1809  Sterimol/B3: 5.31896
  Sterimol/B4: 6.68413  Sterimol/L: 15.7859 
 
 Surface and Volume Properties
  Accessible surface: 614.174  Positive charged surface: 465.843  Negative charged surface: 148.331  Volume: 352.625
  Hydrophobic surface: 570.8  Hydrophilic surface: 43.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02385105
NCID-ZINC04404244