MMsINC Database Search


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MMsINC code: MMs01072373

Type: Tautomer
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC(=O)N\N=C/c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O3/c1-13-3-7-16(8-4-13)22-12-17(20)19-18-11-14-5-9-15(21-2)10-6-14/h3-11H,12H2,1-2H3,(H,19,20)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.148 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.13927	SlogP: 2.53272	Reactive groups: 0

Topological Properties
Globularity: 0.0137708	Sterimol/B1: 2.44918	Sterimol/B2: 3.01679	Sterimol/B3: 3.33986
Sterimol/B4: 7.0587	Sterimol/L: 17.8949

Surface and Volume Properties
Accessible surface: 578.698	Positive charged surface: 368.444	Negative charged surface: 210.253	Volume: 292.75
Hydrophobic surface: 474.418	Hydrophilic surface: 104.28

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

search links for this molecule:

Parent related molecule:

MMs01072372
CHEMSTAR-ZINC00043970