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CHEMDIV-ZINC00208044

 MMsINC code: MMs00839929
Type: Neutral
Formula: C19H20N2O2
SMILES:   O(C)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C19H20N2O2/c1-22-16-9-5-7-14(19(16)23-2)17-18-13(10-11-20-17)12-6-3-4-8-15(12)21-18/h3-9,17,20-21H,10-11H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -3.62073  SlogP: 3.51567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101134  Sterimol/B1: 3.06126  Sterimol/B2: 3.48539  Sterimol/B3: 4.4674
  Sterimol/B4: 6.48582  Sterimol/L: 16.3102 
 
 Surface and Volume Properties
  Accessible surface: 552.236  Positive charged surface: 408.259  Negative charged surface: 138.128  Volume: 306.625
  Hydrophobic surface: 505.142  Hydrophilic surface: 47.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00839930
CHEMDIV-ZINC00208044