MMsINC Database Search


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MMsINC code: MMs00266320

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OCCCNC(=O)C(NC(=O)c1ccccc1)=C(C)C

InChI:

InChI=1/C15H20N2O3/c1-11(2)13(15(20)16-9-6-10-18)17-14(19)12-7-4-3-5-8-12/h3-5,7-8,18H,6,9-10H2,1-2H3,(H,16,20)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1658 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.29849	SlogP: 1.2089	Reactive groups: 0

Topological Properties
Globularity: 0.0595809	Sterimol/B1: 2.2352	Sterimol/B2: 2.74812	Sterimol/B3: 4.09392
Sterimol/B4: 9.28698	Sterimol/L: 15.0486

Surface and Volume Properties
Accessible surface: 549.43	Positive charged surface: 353.781	Negative charged surface: 195.649	Volume: 275.25
Hydrophobic surface: 434.596	Hydrophilic surface: 114.834

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

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Ions/Tautomers related molecules: no related molecules available.