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PUBCHEM-ZINC03646635

 MMsINC code: MMs03033070
Type: Neutral
Formula: C23H21N3O3
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)\C=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C23H21N3O3/c27-22(25-9-11-29-12-10-25)15-26-14-16(17-5-2-4-8-21(17)26)13-19-18-6-1-3-7-20(18)24-23(19)28/h1-8,13-14H,9-12,15H2,(H,24,28)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.53465  SlogP: 3.2592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135273  Sterimol/B1: 2.49058  Sterimol/B2: 3.39235  Sterimol/B3: 5.34898
  Sterimol/B4: 10.1984  Sterimol/L: 15.2585 
 
 Surface and Volume Properties
  Accessible surface: 634.706  Positive charged surface: 411.013  Negative charged surface: 219.555  Volume: 366.75
  Hydrophobic surface: 513.546  Hydrophilic surface: 121.16
 
 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.