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ENAMINE-ZINC03338070

 MMsINC code: MMs01381186
Type: Neutral
Formula: C16H18N4O2
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)c1nccnc1
InChI:   InChI=1/C16H18N4O2/c1-2-14-15(22-12-21-14)9-13(1)11-19-5-7-20(8-6-19)16-10-17-3-4-18-16/h1-4,9-10H,5-8,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -0.877  SlogP: 1.7939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732304  Sterimol/B1: 2.9869  Sterimol/B2: 3.13608  Sterimol/B3: 4.42737
  Sterimol/B4: 5.83343  Sterimol/L: 16.6985 
 
 Surface and Volume Properties
  Accessible surface: 533.258  Positive charged surface: 433.157  Negative charged surface: 100.102  Volume: 282.75
  Hydrophobic surface: 430.181  Hydrophilic surface: 103.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01381187
ENAMINE-ZINC03338070