MMsINC Database Search


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MMsINC code: MMs02691738

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC)c1cc(ccc1O)\C=N\NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C17H18N2O3/c1-3-22-16-10-13(7-8-15(16)20)11-18-19-17(21)14-6-4-5-12(2)9-14/h4-11,20H,3H2,1-2H3,(H,19,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.978 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.02771	SlogP: 2.86322	Reactive groups: 0

Topological Properties
Globularity: 0.00518809	Sterimol/B1: 2.37836	Sterimol/B2: 2.49795	Sterimol/B3: 2.59944
Sterimol/B4: 7.39599	Sterimol/L: 18.9319

Surface and Volume Properties
Accessible surface: 590.269	Positive charged surface: 371.652	Negative charged surface: 218.617	Volume: 293.25
Hydrophobic surface: 436.743	Hydrophilic surface: 153.526

Pharmacophoric Properties
Hydrogen bond donors: 2	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.