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NCID-ZINC06005900

 MMsINC code: MMs02515990
Type: Neutral
Formula: C16H19N3O
SMILES:   Oc1ccc(N=Nc2ccc(cc2)C)cc1CN(C)C
InChI:   InChI=1/C16H19N3O/c1-12-4-6-14(7-5-12)17-18-15-8-9-16(20)13(10-15)11-19(2)3/h4-10,20H,11H2,1-3H3/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -3.2611  SlogP: 4.44402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026313  Sterimol/B1: 2.90095  Sterimol/B2: 2.97886  Sterimol/B3: 3.57996
  Sterimol/B4: 6.2632  Sterimol/L: 17.348 
 
 Surface and Volume Properties
  Accessible surface: 547.866  Positive charged surface: 384.045  Negative charged surface: 163.821  Volume: 279.375
  Hydrophobic surface: 500.409  Hydrophilic surface: 47.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02515991
NCID-ZINC06005900