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PUBCHEM-ZINC05286304

 MMsINC code: MMs03233572
Type: Neutral
Formula: C18H19N3O2
SMILES:   OCCCNc1[nH]c2c(n1)c(ccc2)CC(=O)c1ccccc1
InChI:   InChI=1/C18H19N3O2/c22-11-5-10-19-18-20-15-9-4-8-14(17(15)21-18)12-16(23)13-6-2-1-3-7-13/h1-4,6-9,22H,5,10-12H2,(H2,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -4.33629  SlogP: 2.78257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492563  Sterimol/B1: 2.21499  Sterimol/B2: 3.5703  Sterimol/B3: 3.84231
  Sterimol/B4: 9.25615  Sterimol/L: 17.7301 
 
 Surface and Volume Properties
  Accessible surface: 594.641  Positive charged surface: 385.088  Negative charged surface: 209.553  Volume: 303.25
  Hydrophobic surface: 448.757  Hydrophilic surface: 145.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.