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PUBCHEM-ZINC05573200

 MMsINC code: MMs03310798
Type: Neutral
Formula: C20H23NO
SMILES:   OC(CN(CC)CC)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C20H23NO/c1-3-21(4-2)14-20(22)19-13-15-9-5-6-10-16(15)17-11-7-8-12-18(17)19/h5-13,20,22H,3-4,14H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.641 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: 0.0524388  Sterimol/B1: 2.68204  Sterimol/B2: 4.07997  Sterimol/B3: 4.34183
  Sterimol/B4: 6.5616  Sterimol/L: 15.3376 
 
 Surface and Volume Properties
  Accessible surface: 532.469  Positive charged surface: 318.643  Negative charged surface: 196.054  Volume: 311
  Hydrophobic surface: 458.034  Hydrophilic surface: 74.435
 
 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


MMs03310799
PUBCHEM-ZINC05573200