MMsINC Database Search


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MMsINC code: MMs03347358

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)/C(=N/NC(=O)c1ccccc1)/C

InChI:

InChI=1/C17H18N2O3/c1-12(14-9-10-15(21-2)16(11-14)22-3)18-19-17(20)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,19,20)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.555 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.94507	SlogP: 2.8578	Reactive groups: 0

Topological Properties
Globularity: 0.0608392	Sterimol/B1: 2.30541	Sterimol/B2: 2.64184	Sterimol/B3: 4.31523
Sterimol/B4: 9.89741	Sterimol/L: 15.7582

Surface and Volume Properties
Accessible surface: 556.284	Positive charged surface: 370.366	Negative charged surface: 185.918	Volume: 292.875
Hydrophobic surface: 475.905	Hydrophilic surface: 80.379

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

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Ions/Tautomers related molecules: no related molecules available.