MMsINC Database Search


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MMsINC code: MMs02064527

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O=C1N2CCCc3cc(NC(=O)COC)cc(C1)c23

InChI:

InChI=1/C14H16N2O3/c1-19-8-12(17)15-11-5-9-3-2-4-16-13(18)7-10(6-11)14(9)16/h5-6H,2-4,7-8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3528 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.39522	SlogP: 1.10674	Reactive groups: 0

Topological Properties
Globularity: 0.028247	Sterimol/B1: 2.62879	Sterimol/B2: 3.24988	Sterimol/B3: 3.94307
Sterimol/B4: 5.31271	Sterimol/L: 15.3721

Surface and Volume Properties
Accessible surface: 486.269	Positive charged surface: 373.52	Negative charged surface: 112.749	Volume: 243.5
Hydrophobic surface: 381.89	Hydrophilic surface: 104.379

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.