MMsINC Database Search


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MMsINC code: MMs00584518

Type: Tautomer
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC(=O)N\N=C/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O2/c1-13-7-9-15(10-8-13)20-12-16(19)18-17-11-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,18,19)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.224 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.08889	SlogP: 2.52412	Reactive groups: 0

Topological Properties
Globularity: 0.0152426	Sterimol/B1: 2.45143	Sterimol/B2: 3.01838	Sterimol/B3: 3.4074
Sterimol/B4: 6.13085	Sterimol/L: 17.2233

Surface and Volume Properties
Accessible surface: 536.428	Positive charged surface: 310.25	Negative charged surface: 226.178	Volume: 267.5
Hydrophobic surface: 442.865	Hydrophilic surface: 93.563

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

search links for this molecule:

Parent related molecule:

MMs00584517
CHEMBRIDGE-ZINC00042712