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ENAMINE-ZINC03873973

 MMsINC code: MMs01526616
Type: Neutral
Formula: C15H17N3
SMILES:   N(C)(C)c1ccc(N=Nc2cc(ccc2)C)cc1
InChI:   InChI=1/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.322 g/mol  logS: -3.67901  SlogP: 4.47642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00684264  Sterimol/B1: 2.35515  Sterimol/B2: 2.5124  Sterimol/B3: 2.51532
  Sterimol/B4: 5.96788  Sterimol/L: 16.6747 
 
 Surface and Volume Properties
  Accessible surface: 511.983  Positive charged surface: 342.542  Negative charged surface: 169.441  Volume: 255.25
  Hydrophobic surface: 511.519  Hydrophilic surface: 0.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01526617
ENAMINE-ZINC03873973