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ENAMINE-ZINC00445655

 MMsINC code: MMs01230739
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1cn(nc1-c1ccc(cc1)CC)-c1ccccc1
InChI:   InChI=1/C18H16N2O2/c1-2-13-8-10-14(11-9-13)17-16(18(21)22)12-20(19-17)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.89251  SlogP: 3.79987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234418  Sterimol/B1: 2.41406  Sterimol/B2: 3.51987  Sterimol/B3: 3.84887
  Sterimol/B4: 7.82687  Sterimol/L: 16.9675 
 
 Surface and Volume Properties
  Accessible surface: 541.045  Positive charged surface: 301.737  Negative charged surface: 239.308  Volume: 287.875
  Hydrophobic surface: 407.599  Hydrophilic surface: 133.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01230740
ENAMINE-ZINC00445655