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PUBCHEM-ZINC05419575

 MMsINC code: MMs03263345
Type: Neutral
Formula: C17H21N3
SMILES:   N(C)(C)c1ccc(N=Nc2cc(C)c(C)c(c2)C)cc1
InChI:   InChI=1/C17H21N3/c1-12-10-16(11-13(2)14(12)3)19-18-15-6-8-17(9-7-15)20(4)5/h6-11H,1-5H3/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -4.62685  SlogP: 5.09326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00877845  Sterimol/B1: 2.30633  Sterimol/B2: 2.43721  Sterimol/B3: 2.55893
  Sterimol/B4: 7.12679  Sterimol/L: 17.1245 
 
 Surface and Volume Properties
  Accessible surface: 548.298  Positive charged surface: 375.001  Negative charged surface: 173.296  Volume: 287.375
  Hydrophobic surface: 548.298  Hydrophilic surface: 0
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.