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ASINEX-ZINC04375818

 MMsINC code: MMs00328209
Type: Neutral
Formula: C19H23NO
SMILES:   OC1CC(N(C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23NO/c1-14-18(21)13-17(15-9-5-3-6-10-15)20(2)19(14)16-11-7-4-8-12-16/h3-12,14,17-19,21H,13H2,1-2H3/t14-,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -3.57584  SlogP: 3.9925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186076  Sterimol/B1: 2.19777  Sterimol/B2: 3.87855  Sterimol/B3: 5.41673
  Sterimol/B4: 5.5505  Sterimol/L: 14.0304 
 
 Surface and Volume Properties
  Accessible surface: 513.098  Positive charged surface: 340.288  Negative charged surface: 172.81  Volume: 295.875
  Hydrophobic surface: 455.22  Hydrophilic surface: 57.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00328210
ASINEX-ZINC04375818