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PUBCHEM-ZINC03738579

 MMsINC code: MMs03065421
Type: Neutral
Formula: C20H22N2O2
SMILES:   O(C)c1cc(ccc1O)C1NCCc2c1[nH]c1c2cc(cc1C)C
InChI:   InChI=1/C20H22N2O2/c1-11-8-12(2)18-15(9-11)14-6-7-21-19(20(14)22-18)13-4-5-16(23)17(10-13)24-3/h4-5,8-10,19,21-23H,6-7H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -3.84279  SlogP: 3.82951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133883  Sterimol/B1: 4.20751  Sterimol/B2: 4.29444  Sterimol/B3: 4.88981
  Sterimol/B4: 6.73678  Sterimol/L: 14.9398 
 
 Surface and Volume Properties
  Accessible surface: 585.587  Positive charged surface: 410.68  Negative charged surface: 169.279  Volume: 322
  Hydrophobic surface: 504.219  Hydrophilic surface: 81.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03065422
PUBCHEM-ZINC03738579