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PUBCHEM-ZINC06026218

 MMsINC code: MMs03501115
Type: Neutral
Formula: C18H27N3O
SMILES:   O(CCCC)CCCNCc1n(ccc1)-c1nc(ccc1)C
InChI:   InChI=1/C18H27N3O/c1-3-4-13-22-14-7-11-19-15-17-9-6-12-21(17)18-10-5-8-16(2)20-18/h5-6,8-10,12,19H,3-4,7,11,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -2.19451  SlogP: 3.74352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478724  Sterimol/B1: 2.1787  Sterimol/B2: 4.72932  Sterimol/B3: 5.40544
  Sterimol/B4: 5.79766  Sterimol/L: 18.4863 
 
 Surface and Volume Properties
  Accessible surface: 621.146  Positive charged surface: 437.748  Negative charged surface: 183.397  Volume: 330.25
  Hydrophobic surface: 544.429  Hydrophilic surface: 76.717
 
 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


MMs03501116
PUBCHEM-ZINC06026218