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PUBCHEM-ZINC06564569

 MMsINC code: MMs03798920
Type: Neutral
Formula: C14H19N3O
SMILES:   OCCN(Cc1cn[nH]c1-c1ccccc1)CC
InChI:   InChI=1/C14H19N3O/c1-2-17(8-9-18)11-13-10-15-16-14(13)12-6-4-3-5-7-12/h3-7,10,18H,2,8-9,11H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.21222  SlogP: 2.1573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254172  Sterimol/B1: 2.29569  Sterimol/B2: 2.4338  Sterimol/B3: 5.84177
  Sterimol/B4: 8.13168  Sterimol/L: 12.0747 
 
 Surface and Volume Properties
  Accessible surface: 458.233  Positive charged surface: 329.347  Negative charged surface: 128.885  Volume: 252.875
  Hydrophobic surface: 333.638  Hydrophilic surface: 124.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03798921
PUBCHEM-ZINC06564569