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PUBCHEM-ZINC02033505

 MMsINC code: MMs02860011
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(C)c1ccc(cc1)C(O)c1n(c2c(cccc2)c1CN(C)C)C
InChI:   InChI=1/C20H24N2O2/c1-21(2)13-17-16-7-5-6-8-18(16)22(3)19(17)20(23)14-9-11-15(24-4)12-10-14/h5-12,20,23H,13H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.18246  SlogP: 4.0513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245201  Sterimol/B1: 2.06719  Sterimol/B2: 3.79161  Sterimol/B3: 4.99067
  Sterimol/B4: 9.03659  Sterimol/L: 14.5583 
 
 Surface and Volume Properties
  Accessible surface: 557.78  Positive charged surface: 406.81  Negative charged surface: 148.181  Volume: 333.25
  Hydrophobic surface: 514.947  Hydrophilic surface: 42.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02860012
PUBCHEM-ZINC02033505