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MMsINC code: MMs02791096

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1ccc(O)cc1/C(=C(\NC)/C)/C(=O)Nc1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-11(18-2)16(14-10-13(20)8-9-15(14)21)17(22)19-12-6-4-3-5-7-12/h3-10,18,20-21H,1-2H3,(H,19,22)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0442 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.98623	SlogP: 2.6869	Reactive groups: 0

Topological Properties
Globularity: 0.140197	Sterimol/B1: 3.97173	Sterimol/B2: 4.35594	Sterimol/B3: 4.92013
Sterimol/B4: 7.30698	Sterimol/L: 13.1758

Surface and Volume Properties
Accessible surface: 538.959	Positive charged surface: 350.754	Negative charged surface: 188.205	Volume: 288.875
Hydrophobic surface: 419.832	Hydrophilic surface: 119.127

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02791097
PUBCHEM-ZINC01237294