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PUBCHEM-ZINC04741162

 MMsINC code: MMs03164756
Type: Neutral
Formula: C17H18N2O
SMILES:   o1c2c(nc1-c1ccc(cc1)CN)cc(cc2)C(C)C
InChI:   InChI=1/C17H18N2O/c1-11(2)14-7-8-16-15(9-14)19-17(20-16)13-5-3-12(10-18)4-6-13/h3-9,11H,10,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.344 g/mol  logS: -5.86983  SlogP: 4.3433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029632  Sterimol/B1: 2.35784  Sterimol/B2: 3.43615  Sterimol/B3: 4.74742
  Sterimol/B4: 4.88842  Sterimol/L: 17.7123 
 
 Surface and Volume Properties
  Accessible surface: 534.436  Positive charged surface: 354.979  Negative charged surface: 179.457  Volume: 276.875
  Hydrophobic surface: 381.777  Hydrophilic surface: 152.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03164757
PUBCHEM-ZINC04741162