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PUBCHEM-ZINC05309734

MMsINC code: MMs03236741

Type: Neutral
Formula: C19H20N4
SMILES:   [nH]1c2c(cc1C(n1nnc3c1cccc3)CCCC)cccc2
InChI:   InChI=1/C19H20N4/c1-2-3-11-19(17-13-14-8-4-5-9-15(14)20-17)23-18-12-7-6-10-16(18)21-22-23/h4-10,12-13,19-20H,2-3,11H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.397 g/mol  logS: -4.82081  SlogP: 4.7877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151124  Sterimol/B1: 2.41526  Sterimol/B2: 3.18068  Sterimol/B3: 4.65097
  Sterimol/B4: 10.3604  Sterimol/L: 14.7185 
 
 Surface and Volume Properties
  Accessible surface: 584.152  Positive charged surface: 330.57  Negative charged surface: 248.006  Volume: 310.25
  Hydrophobic surface: 497.977  Hydrophilic surface: 86.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.