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NCID-ZINC06005902

 MMsINC code: MMs02515994
Type: Neutral
Formula: C17H21N3O
SMILES:   Oc1ccc(N=Nc2c(cccc2C)C)cc1CN(C)C
InChI:   InChI=1/C17H21N3O/c1-12-6-5-7-13(2)17(12)19-18-15-8-9-16(21)14(10-15)11-20(3)4/h5-10,21H,11H2,1-4H3/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.375 g/mol  logS: -3.10812  SlogP: 4.75244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10218  Sterimol/B1: 2.52556  Sterimol/B2: 3.13816  Sterimol/B3: 4.82679
  Sterimol/B4: 6.35502  Sterimol/L: 16.1958 
 
 Surface and Volume Properties
  Accessible surface: 560.093  Positive charged surface: 396.184  Negative charged surface: 163.909  Volume: 298.5
  Hydrophobic surface: 513.173  Hydrophilic surface: 46.92
 
 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


MMs02515995
NCID-ZINC06005902