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PUBCHEM-ZINC05862424

 MMsINC code: MMs03422467
Type: Neutral
Formula: C18H21N3O3
SMILES:   O=C1N(C)C(=O)N(C)C(NC(=O)\C=C/c2ccc(cc2)C(C)C)=C1
InChI:   InChI=1/C18H21N3O3/c1-12(2)14-8-5-13(6-9-14)7-10-16(22)19-15-11-17(23)21(4)18(24)20(15)3/h5-12H,1-4H3,(H,19,22)/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -4.50648  SlogP: 2.3046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1215  Sterimol/B1: 2.52393  Sterimol/B2: 3.59393  Sterimol/B3: 4.8545
  Sterimol/B4: 8.21026  Sterimol/L: 15.0017 
 
 Surface and Volume Properties
  Accessible surface: 585.387  Positive charged surface: 406.823  Negative charged surface: 178.564  Volume: 318.125
  Hydrophobic surface: 444.318  Hydrophilic surface: 141.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.