MMsINC Database Search


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MMsINC code: MMs01997299

Type: Tautomer
Formula: C₁₇H₂₀N₂O₃

SMILES:

OC=1CN(C(=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/h2,5-6,9-10,12,20H,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)=39.8563 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.46302	SlogP: 2.2942	Reactive groups: 0

Topological Properties
Globularity: 0.0372178	Sterimol/B1: 3.08442	Sterimol/B2: 3.25693	Sterimol/B3: 3.60843
Sterimol/B4: 7.50057	Sterimol/L: 16.8392

Surface and Volume Properties
Accessible surface: 542.666	Positive charged surface: 353.301	Negative charged surface: 189.366	Volume: 290.375
Hydrophobic surface: 441.961	Hydrophilic surface: 100.705

Pharmacophoric Properties
Hydrogen bond donors: 2	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