MMsINC Database Search


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MMsINC code: MMs00772028

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O1C(=N\C(=C\N(C)C)\C1=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H20N2O2/c1-16(2,3)12-8-6-11(7-9-12)14-17-13(10-18(4)5)15(19)20-14/h6-10H,1-5H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.635 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -4.97333	SlogP: 2.6905	Reactive groups: 0

Topological Properties
Globularity: 0.0346538	Sterimol/B1: 2.39369	Sterimol/B2: 4.18422	Sterimol/B3: 4.85042
Sterimol/B4: 5.04813	Sterimol/L: 15.9723

Surface and Volume Properties
Accessible surface: 522.933	Positive charged surface: 363.392	Negative charged surface: 159.54	Volume: 280.125
Hydrophobic surface: 396.854	Hydrophilic surface: 126.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.