MMsINC Database Search


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MMsINC code: MMs03325949

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1O)\C=N\NC(=O)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.226 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.17442	SlogP: 2.78154	Reactive groups: 0

Topological Properties
Globularity: 0.00526933	Sterimol/B1: 2.44542	Sterimol/B2: 2.51657	Sterimol/B3: 2.94152
Sterimol/B4: 6.10436	Sterimol/L: 17.8712

Surface and Volume Properties
Accessible surface: 580.816	Positive charged surface: 370.882	Negative charged surface: 209.935	Volume: 292.5
Hydrophobic surface: 445.46	Hydrophilic surface: 135.356

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.