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PUBCHEM-ZINC05525426

 MMsINC code: MMs03297354
Type: Neutral
Formula: C18H21N3O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)C1N(CCCC1)C
InChI:   InChI=1/C18H21N3O2/c1-21-11-5-4-8-16(21)18(23)20-19-12-15-14-7-3-2-6-13(14)9-10-17(15)22/h2-3,6-7,9-10,12,16,22H,4-5,8,11H2,1H3,(H,20,23)/b19-12+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -3.93822  SlogP: 2.4798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419347  Sterimol/B1: 2.38897  Sterimol/B2: 3.19974  Sterimol/B3: 4.96529
  Sterimol/B4: 6.5895  Sterimol/L: 17.4403 
 
 Surface and Volume Properties
  Accessible surface: 569.14  Positive charged surface: 398.708  Negative charged surface: 160.303  Volume: 306.125
  Hydrophobic surface: 476.345  Hydrophilic surface: 92.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03297355
PUBCHEM-ZINC05525426