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ENAMINE-ZINC03341072

 MMsINC code: MMs01383163
Type: Neutral
Formula: C19H20N2O2
SMILES:   o1c2c(cc1C(=O)NCC(N(C)C)c1ccccc1)cccc2
InChI:   InChI=1/C19H20N2O2/c1-21(2)16(14-8-4-3-5-9-14)13-20-19(22)18-12-15-10-6-7-11-17(15)23-18/h3-12,16H,13H2,1-2H3,(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.79505  SlogP: 3.561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705394  Sterimol/B1: 2.36328  Sterimol/B2: 4.0276  Sterimol/B3: 4.91761
  Sterimol/B4: 6.0135  Sterimol/L: 18.3678 
 
 Surface and Volume Properties
  Accessible surface: 574.245  Positive charged surface: 358.852  Negative charged surface: 209.607  Volume: 310
  Hydrophobic surface: 529.879  Hydrophilic surface: 44.366
 
 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


MMs01383164
ENAMINE-ZINC03341072