MMsINC Database Search


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MMsINC code: MMs01997301

Type: Tautomer
Formula: C₁₇H₂₀N₂O₃

SMILES:

O=C\1CN(C(=O)/C/1=C(/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/h2,5-6,9-10,12,18,21H,1,3-4,7-8,11H2/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3534 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.4447	SlogP: 2.2942	Reactive groups: 1

Topological Properties
Globularity: 0.0305553	Sterimol/B1: 3.18722	Sterimol/B2: 3.32086	Sterimol/B3: 3.46473
Sterimol/B4: 5.02644	Sterimol/L: 17.8766

Surface and Volume Properties
Accessible surface: 540.228	Positive charged surface: 354.958	Negative charged surface: 185.27	Volume: 288.375
Hydrophobic surface: 434.563	Hydrophilic surface: 105.665

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