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PUBCHEM-ZINC05315695

MMsINC code: MMs03238127

Type: Neutral
Formula: C18H23N3
SMILES:   N(C)(C)c1ccc(N=Nc2ccc(cc2)CCCC)cc1
InChI:   InChI=1/C18H23N3/c1-4-5-6-15-7-9-16(10-8-15)19-20-17-11-13-18(14-12-17)21(2)3/h7-14H,4-6H2,1-3H3/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.4757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.403 g/mol  logS: -5.22467  SlogP: 5.51057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232768  Sterimol/B1: 2.09977  Sterimol/B2: 3.59181  Sterimol/B3: 4.42812
  Sterimol/B4: 4.65797  Sterimol/L: 20.5194 
 
 Surface and Volume Properties
  Accessible surface: 605.008  Positive charged surface: 423.212  Negative charged surface: 181.796  Volume: 309.125
  Hydrophobic surface: 581.968  Hydrophilic surface: 23.04
 
 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.