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PUBCHEM-ZINC06490596

 MMsINC code: MMs03764478
Type: Neutral
Formula: C18H19N3O2
SMILES:   O(C)c1ccc(OC)cc1-c1c2CCCCc2nc(N)c1C#N
InChI:   InChI=1/C18H19N3O2/c1-22-11-7-8-16(23-2)13(9-11)17-12-5-3-4-6-15(12)21-18(20)14(17)10-19/h7-9H,3-6H2,1-2H3,(H2,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -4.12576  SlogP: 3.09842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293598  Sterimol/B1: 2.40804  Sterimol/B2: 3.98943  Sterimol/B3: 6.88893
  Sterimol/B4: 7.51946  Sterimol/L: 13.2825 
 
 Surface and Volume Properties
  Accessible surface: 548.727  Positive charged surface: 412.785  Negative charged surface: 135.658  Volume: 302
  Hydrophobic surface: 402.026  Hydrophilic surface: 146.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.