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ACROSORGANICS-ZINC06731786

MMsINC code: MMs00019149

Type: Neutral
Formula: C19H23N3O2
SMILES:   OC(=O)c1ccccc1N=Nc1ccc(N(CCC)CCC)cc1
InChI:   InChI=1/C19H23N3O2/c1-3-13-22(14-4-2)16-11-9-15(10-12-16)20-21-18-8-6-5-7-17(18)19(23)24/h5-12H,3-4,13-14H2,1-2H3,(H,23,24)/b21-20-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=143.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -4.23245  SlogP: 5.4266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861289  Sterimol/B1: 3.4215  Sterimol/B2: 3.45852  Sterimol/B3: 4.22531
  Sterimol/B4: 7.82841  Sterimol/L: 15.9515 
 
 Surface and Volume Properties
  Accessible surface: 583.8  Positive charged surface: 363.644  Negative charged surface: 220.156  Volume: 329.75
  Hydrophobic surface: 433.812  Hydrophilic surface: 149.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00019150
ACROSORGANICS-ZINC06731786