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CHEMDIV-ZINC06724449

 MMsINC code: MMs01001880
Type: Neutral
Formula: C19H25N3O3
SMILES:   O1Cc2c(onc2C(=O)N(CCCN(CC)CC)C)-c2c1cccc2
InChI:   InChI=1/C19H25N3O3/c1-4-22(5-2)12-8-11-21(3)19(23)17-15-13-24-16-10-7-6-9-14(16)18(15)25-20-17/h6-7,9-10H,4-5,8,11-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.54633  SlogP: 3.3043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328732  Sterimol/B1: 2.47832  Sterimol/B2: 2.49134  Sterimol/B3: 4.75691
  Sterimol/B4: 7.7567  Sterimol/L: 19.651 
 
 Surface and Volume Properties
  Accessible surface: 631.484  Positive charged surface: 456.699  Negative charged surface: 174.785  Volume: 341.125
  Hydrophobic surface: 522.066  Hydrophilic surface: 109.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01001881
CHEMDIV-ZINC06724449