MMsINC Database Search


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MMsINC code: MMs01006662

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O1N=C(CC1C(=O)NCC=C)c1ccccc1OC

InChI:

InChI=1/C14H16N2O3/c1-3-8-15-14(17)13-9-11(16-19-13)10-6-4-5-7-12(10)18-2/h3-7,13H,1,8-9H2,2H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7053 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.66728	SlogP: 1.4904	Reactive groups: 0

Topological Properties
Globularity: 0.113616	Sterimol/B1: 2.41605	Sterimol/B2: 2.71732	Sterimol/B3: 5.43261
Sterimol/B4: 6.80216	Sterimol/L: 14.4626

Surface and Volume Properties
Accessible surface: 514.92	Positive charged surface: 332.523	Negative charged surface: 182.397	Volume: 253.25
Hydrophobic surface: 369.345	Hydrophilic surface: 145.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.