MMsINC Database Search


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MMsINC code: MMs00613223

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1ccccc1C(=O)N\N=C\c1ccc(OC)cc1OC

InChI:

InChI=1/C17H18N2O4/c1-21-13-9-8-12(16(10-13)23-3)11-18-19-17(20)14-6-4-5-7-15(14)22-2/h4-11H,1-3H3,(H,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.456 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.68929	SlogP: 2.4763	Reactive groups: 0

Topological Properties
Globularity: 0.00522158	Sterimol/B1: 2.38163	Sterimol/B2: 2.38212	Sterimol/B3: 4.6915
Sterimol/B4: 5.3115	Sterimol/L: 18.5858

Surface and Volume Properties
Accessible surface: 586.852	Positive charged surface: 442.217	Negative charged surface: 144.634	Volume: 303.625
Hydrophobic surface: 509.621	Hydrophilic surface: 77.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.