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NCID-ZINC01577139

 MMsINC code: MMs02235461
Type: Neutral
Formula: C20H23NO
SMILES:   OC(CN(CC)CC)c1cc2c3c(ccc2cc1)cccc3
InChI:   InChI=1/C20H23NO/c1-3-21(4-2)14-20(22)17-12-11-16-10-9-15-7-5-6-8-18(15)19(16)13-17/h5-13,20,22H,3-4,14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -5.46397  SlogP: 4.4637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442876  Sterimol/B1: 2.75685  Sterimol/B2: 4.02905  Sterimol/B3: 5.26852
  Sterimol/B4: 5.36834  Sterimol/L: 16.2545 
 
 Surface and Volume Properties
  Accessible surface: 550.177  Positive charged surface: 329.247  Negative charged surface: 200.506  Volume: 313.25
  Hydrophobic surface: 470.293  Hydrophilic surface: 79.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02235462
NCID-ZINC01577139