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ASINEX-ZINC00808049

MMsINC code: MMs00173772

Type: Neutral
Formula: C18H16N2O3
SMILES:   OC1=C(C(=O)C)C(N(C1=O)c1ccc(cc1)C)c1ncccc1
InChI:   InChI=1/C18H16N2O3/c1-11-6-8-13(9-7-11)20-16(14-5-3-4-10-19-14)15(12(2)21)17(22)18(20)23/h3-10,16,22H,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -3.29462  SlogP: 2.97452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988135  Sterimol/B1: 2.95696  Sterimol/B2: 4.57736  Sterimol/B3: 4.87029
  Sterimol/B4: 6.12686  Sterimol/L: 14.8525 
 
 Surface and Volume Properties
  Accessible surface: 530.34  Positive charged surface: 328.527  Negative charged surface: 201.813  Volume: 292.375
  Hydrophobic surface: 431.507  Hydrophilic surface: 98.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00173775
ASINEX-ZINC00808049


MMs00173774
ASINEX-ZINC00808049


MMs00173773
ASINEX-ZINC00808049