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CHEMBRIDGE-ZINC04271650

 MMsINC code: MMs00767092
Type: Neutral
Formula: C18H21N3O2
SMILES:   o1nc(cc1C)C(=O)N1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C18H21N3O2/c1-15-14-17(19-23-15)18(22)21-12-10-20(11-13-21)9-5-8-16-6-3-2-4-7-16/h2-8,14H,9-13H2,1H3/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -2.85813  SlogP: 2.45422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246026  Sterimol/B1: 2.85461  Sterimol/B2: 3.39005  Sterimol/B3: 3.83688
  Sterimol/B4: 4.59406  Sterimol/L: 19.9174 
 
 Surface and Volume Properties
  Accessible surface: 589.352  Positive charged surface: 370.918  Negative charged surface: 218.434  Volume: 312.125
  Hydrophobic surface: 518.991  Hydrophilic surface: 70.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00767093
CHEMBRIDGE-ZINC04271650