MMsINC Database Search


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MMsINC code: MMs01997300

Type: Tautomer
Formula: C₁₇H₂₀N₂O₃

SMILES:

OC=1N(CC(=O)C=1C(=O)NC1CCCCC1)c1ccccc1

InChI:

InChI=1/C17H20N2O3/c20-14-11-19(13-9-5-2-6-10-13)17(22)15(14)16(21)18-12-7-3-1-4-8-12/h2,5-6,9-10,12,22H,1,3-4,7-8,11H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4006 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.68164	SlogP: 2.2942	Reactive groups: 1

Topological Properties
Globularity: 0.0305033	Sterimol/B1: 3.20549	Sterimol/B2: 3.30652	Sterimol/B3: 3.45625
Sterimol/B4: 5.04917	Sterimol/L: 17.8687

Surface and Volume Properties
Accessible surface: 543.086	Positive charged surface: 365.194	Negative charged surface: 177.892	Volume: 290.25
Hydrophobic surface: 441.351	Hydrophilic surface: 101.735

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01997298
IFLAB-ZINC02706802