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ENAMINE-ZINC03242360

 MMsINC code: MMs01325565
Type: Neutral
Formula: C18H17N3O3
SMILES:   O(C)c1cc(OC)ccc1C(=O)Nc1nn(cc1)-c1ccccc1
InChI:   InChI=1/C18H17N3O3/c1-23-14-8-9-15(16(12-14)24-2)18(22)19-17-10-11-21(20-17)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -3.9208  SlogP: 3.1418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00328093  Sterimol/B1: 1.969  Sterimol/B2: 2.37474  Sterimol/B3: 2.37757
  Sterimol/B4: 8.40029  Sterimol/L: 19.0863 
 
 Surface and Volume Properties
  Accessible surface: 590.812  Positive charged surface: 378.994  Negative charged surface: 211.818  Volume: 309.75
  Hydrophobic surface: 493.689  Hydrophilic surface: 97.123
 
 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.