MMsINC Database Search


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MMsINC code: MMs01729783

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(C(=O)N\N=C\c1ccc(OC)cc1)C)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-13(22-16-6-4-3-5-7-16)17(20)19-18-12-14-8-10-15(21-2)11-9-14/h3-13H,1-2H3,(H,19,20)/b18-12+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.122 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.99256	SlogP: 2.6128	Reactive groups: 0

Topological Properties
Globularity: 0.0214908	Sterimol/B1: 2.41742	Sterimol/B2: 3.05992	Sterimol/B3: 4.51953
Sterimol/B4: 5.55556	Sterimol/L: 20.0999

Surface and Volume Properties
Accessible surface: 586.133	Positive charged surface: 369.536	Negative charged surface: 216.598	Volume: 293.75
Hydrophobic surface: 473.108	Hydrophilic surface: 113.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01729784
IBS-ZINC00093810