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PUBCHEM-ZINC05140881

 MMsINC code: MMs03212581
Type: Neutral
Formula: C16H18N2O
SMILES:   Oc1ccc(cc1)C1c2c(CN(C1)C)c(N)ccc2
InChI:   InChI=1/C16H18N2O/c1-18-9-14(11-5-7-12(19)8-6-11)13-3-2-4-16(17)15(13)10-18/h2-8,14,19H,9-10,17H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -2.44159  SlogP: 2.8181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131521  Sterimol/B1: 2.24238  Sterimol/B2: 3.64287  Sterimol/B3: 4.10507
  Sterimol/B4: 8.74016  Sterimol/L: 13.1841 
 
 Surface and Volume Properties
  Accessible surface: 482.039  Positive charged surface: 342.409  Negative charged surface: 139.63  Volume: 258.125
  Hydrophobic surface: 373.211  Hydrophilic surface: 108.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03212582
PUBCHEM-ZINC05140881