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CHEMDIV-ZINC05007245

 MMsINC code: MMs00978331
Type: Neutral
Formula: C18H19N3O3
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)c1nn2c(c1)C=CC=C2
InChI:   InChI=1/C18H19N3O3/c1-23-16-7-6-13(11-17(16)24-2)8-9-19-18(22)15-12-14-5-3-4-10-21(14)20-15/h3-7,10-12H,8-9H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.368 g/mol  logS: -2.99782  SlogP: 2.37027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449952  Sterimol/B1: 2.22354  Sterimol/B2: 3.74085  Sterimol/B3: 4.32187
  Sterimol/B4: 7.27201  Sterimol/L: 20.3199 
 
 Surface and Volume Properties
  Accessible surface: 620.456  Positive charged surface: 414.291  Negative charged surface: 206.165  Volume: 315.625
  Hydrophobic surface: 523.516  Hydrophilic surface: 96.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.