MMsINC Database Search


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MMsINC code: MMs00579796

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(CCN1C=C(C)C(=O)NC1=O)c1cc(ccc1)C

InChI:

InChI=1/C14H16N2O3/c1-10-4-3-5-12(8-10)19-7-6-16-9-11(2)13(17)15-14(16)18/h3-5,8-9H,6-7H2,1-2H3,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1163 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.64265	SlogP: 1.82942	Reactive groups: 0

Topological Properties
Globularity: 0.122695	Sterimol/B1: 2.52254	Sterimol/B2: 3.63615	Sterimol/B3: 4.43441
Sterimol/B4: 5.83847	Sterimol/L: 14.6564

Surface and Volume Properties
Accessible surface: 497.477	Positive charged surface: 312.878	Negative charged surface: 184.598	Volume: 249.625
Hydrophobic surface: 391.656	Hydrophilic surface: 105.821

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.