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NCID-ZINC01565252

 MMsINC code: MMs02226845
Type: Neutral
Formula: C18H27NO2
SMILES:   Oc1cc(ccc1)\C=C\C(=O)C(CCCCC)CN(C)C
InChI:   InChI=1/C18H27NO2/c1-4-5-6-9-16(14-19(2)3)18(21)12-11-15-8-7-10-17(20)13-15/h7-8,10-13,16,20H,4-6,9,14H2,1-3H3/b12-11+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.87612  SlogP: 3.7326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0876701  Sterimol/B1: 2.46552  Sterimol/B2: 3.44916  Sterimol/B3: 4.06904
  Sterimol/B4: 10.2414  Sterimol/L: 16.2422 
 
 Surface and Volume Properties
  Accessible surface: 618.436  Positive charged surface: 450.112  Negative charged surface: 168.324  Volume: 315.75
  Hydrophobic surface: 522.883  Hydrophilic surface: 95.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02226846
NCID-ZINC01565252