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NCID-ZINC01629133

 MMsINC code: MMs02274746
Type: Neutral
Formula: C19H23NO2
SMILES:   O1CC(N=C1C1(c2c(cccc2)C(=CC1=O)C(C)C)C)(C)C
InChI:   InChI=1/C19H23NO2/c1-12(2)14-10-16(21)19(5,15-9-7-6-8-13(14)15)17-20-18(3,4)11-22-17/h6-10,12H,11H2,1-5H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -5.12285  SlogP: 3.7737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180484  Sterimol/B1: 4.05059  Sterimol/B2: 4.22086  Sterimol/B3: 4.28814
  Sterimol/B4: 6.38772  Sterimol/L: 14.171 
 
 Surface and Volume Properties
  Accessible surface: 539.032  Positive charged surface: 355.316  Negative charged surface: 183.716  Volume: 307.375
  Hydrophobic surface: 415.682  Hydrophilic surface: 123.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.