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PUBCHEM-ZINC05604844

 MMsINC code: MMs03322246
Type: Neutral
Formula: C19H21N3O
SMILES:   O1CCN(CC1)CCNc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C19H21N3O/c1-3-7-17-15(5-1)19(16-6-2-4-8-18(16)21-17)20-9-10-22-11-13-23-14-12-22/h1-8H,9-14H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -3.80593  SlogP: 3.1321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091719  Sterimol/B1: 2.45975  Sterimol/B2: 3.20927  Sterimol/B3: 3.9855
  Sterimol/B4: 9.64003  Sterimol/L: 14.6159 
 
 Surface and Volume Properties
  Accessible surface: 556.299  Positive charged surface: 391.322  Negative charged surface: 157.022  Volume: 309.75
  Hydrophobic surface: 499.678  Hydrophilic surface: 56.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03322247
PUBCHEM-ZINC05604844