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PUBCHEM-ZINC02042569

 MMsINC code: MMs02863619
Type: Neutral
Formula: C19H22N2O2
SMILES:   OC(CN(C)C)C1c2c(N(c3c1cccc3)C(=O)C)cccc2
InChI:   InChI=1/C19H22N2O2/c1-13(22)21-16-10-6-4-8-14(16)19(18(23)12-20(2)3)15-9-5-7-11-17(15)21/h4-11,18-19,23H,12H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -3.03954  SlogP: 2.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152002  Sterimol/B1: 2.43898  Sterimol/B2: 3.88102  Sterimol/B3: 5.11402
  Sterimol/B4: 8.43888  Sterimol/L: 12.6061 
 
 Surface and Volume Properties
  Accessible surface: 531.404  Positive charged surface: 353.001  Negative charged surface: 178.403  Volume: 307.625
  Hydrophobic surface: 474.579  Hydrophilic surface: 56.825
 
 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


MMs02863620
PUBCHEM-ZINC02042569