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PUBCHEM-ZINC03736556

 MMsINC code: MMs03064019
Type: Neutral
Formula: C19H20N2O
SMILES:   O(C)c1ccc(cc1C1NCCc2c1[nH]c1c2cccc1)C
InChI:   InChI=1/C19H20N2O/c1-12-7-8-17(22-2)15(11-12)18-19-14(9-10-20-18)13-5-3-4-6-16(13)21-19/h3-8,11,18,20-21H,9-10H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.382 g/mol  logS: -4.04427  SlogP: 3.81549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225527  Sterimol/B1: 2.46051  Sterimol/B2: 3.81397  Sterimol/B3: 6.32755
  Sterimol/B4: 6.64169  Sterimol/L: 13.9433 
 
 Surface and Volume Properties
  Accessible surface: 542.594  Positive charged surface: 375.218  Negative charged surface: 161.909  Volume: 297.625
  Hydrophobic surface: 515.392  Hydrophilic surface: 27.202
 
 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


MMs03064020
PUBCHEM-ZINC03736556