MMsINC Database Search


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MMsINC code: MMs01494979

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

o1nc(C)c(C(=O)Nc2ccc(OCC)cc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5817 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.00559	SlogP: 2.94244	Reactive groups: 0

Topological Properties
Globularity: 0.0554174	Sterimol/B1: 2.74629	Sterimol/B2: 3.81121	Sterimol/B3: 4.53909
Sterimol/B4: 4.5776	Sterimol/L: 15.9419

Surface and Volume Properties
Accessible surface: 517.019	Positive charged surface: 305.414	Negative charged surface: 211.604	Volume: 250.5
Hydrophobic surface: 424.648	Hydrophilic surface: 92.371

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.