MMsINC Database Search


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MMsINC code: MMs00267611

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OCCNC(=O)C(NC(=O)c1ccccc1)=C(C)C

InChI:

InChI=1/C14H18N2O3/c1-10(2)12(14(19)15-8-9-17)16-13(18)11-6-4-3-5-7-11/h3-7,17H,8-9H2,1-2H3,(H,15,19)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5818 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.09672	SlogP: 0.8188	Reactive groups: 0

Topological Properties
Globularity: 0.0952001	Sterimol/B1: 2.30636	Sterimol/B2: 3.22384	Sterimol/B3: 3.4822
Sterimol/B4: 9.62003	Sterimol/L: 12.9712

Surface and Volume Properties
Accessible surface: 506.997	Positive charged surface: 337.347	Negative charged surface: 169.65	Volume: 259.375
Hydrophobic surface: 409.667	Hydrophilic surface: 97.33

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.