MMsINC Database Search


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MMsINC code: MMs00850564

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)NC1CCCCC1

InChI:

InChI=1/C17H20N2O3/c1-21-15-10-6-5-9-13(15)16-11-14(19-22-16)17(20)18-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8522 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -4.24698	SlogP: 3.4127	Reactive groups: 0

Topological Properties
Globularity: 0.0211687	Sterimol/B1: 2.47719	Sterimol/B2: 2.95993	Sterimol/B3: 3.09878
Sterimol/B4: 7.45943	Sterimol/L: 18.005

Surface and Volume Properties
Accessible surface: 568.469	Positive charged surface: 391.147	Negative charged surface: 177.322	Volume: 293.625
Hydrophobic surface: 490.501	Hydrophilic surface: 77.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.