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PUBCHEM-ZINC03757313

 MMsINC code: MMs03071870
Type: Neutral
Formula: C19H18N2O2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(CC)C)-c1ncccc1
InChI:   InChI=1/C19H18N2O2/c1-3-12(2)13-7-8-16-14(10-13)15(19(22)23)11-18(21-16)17-6-4-5-9-20-17/h4-12H,3H2,1-2H3,(H,22,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -5.06824  SlogP: 4.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340991  Sterimol/B1: 2.38027  Sterimol/B2: 4.20776  Sterimol/B3: 4.86608
  Sterimol/B4: 6.51559  Sterimol/L: 17.1843 
 
 Surface and Volume Properties
  Accessible surface: 569.924  Positive charged surface: 360.107  Negative charged surface: 203.551  Volume: 301
  Hydrophobic surface: 403.173  Hydrophilic surface: 166.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03071871
PUBCHEM-ZINC03757313