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PUBCHEM-ZINC00385585

MMsINC code: MMs02669829

Type: Neutral
Formula: C19H19N3O3
SMILES:   O(C)c1cc(NC(=O)c2cnn(c2C)-c2ccccc2)ccc1OC
InChI:   InChI=1/C19H19N3O3/c1-13-16(12-20-22(13)15-7-5-4-6-8-15)19(23)21-14-9-10-17(24-2)18(11-14)25-3/h4-12H,1-3H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -3.92293  SlogP: 3.45022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172327  Sterimol/B1: 2.15674  Sterimol/B2: 2.85793  Sterimol/B3: 3.63449
  Sterimol/B4: 6.70642  Sterimol/L: 19.1211 
 
 Surface and Volume Properties
  Accessible surface: 603.036  Positive charged surface: 409.109  Negative charged surface: 193.928  Volume: 325.5
  Hydrophobic surface: 533.881  Hydrophilic surface: 69.155
 
 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.