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PUBCHEM-ZINC05679998

 MMsINC code: MMs03345451
Type: Neutral
Formula: C16H22N4O
SMILES:   O1CCN(CC1)c1nc(nc2c1cccc2)CCN(C)C
InChI:   InChI=1/C16H22N4O/c1-19(2)8-7-15-17-14-6-4-3-5-13(14)16(18-15)20-9-11-21-12-10-20/h3-6H,7-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.379 g/mol  logS: -2.42931  SlogP: 1.57047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104294  Sterimol/B1: 2.84008  Sterimol/B2: 4.18355  Sterimol/B3: 5.12554
  Sterimol/B4: 6.72169  Sterimol/L: 13.8329 
 
 Surface and Volume Properties
  Accessible surface: 548.866  Positive charged surface: 447  Negative charged surface: 97.7018  Volume: 291
  Hydrophobic surface: 500.728  Hydrophilic surface: 48.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03345452
PUBCHEM-ZINC05679998