MMsINC Database Search


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MMsINC code: MMs03429230

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)CC=1C(CC)=C(NC(=O)C=1N)C

InChI:

InChI=1/C16H20N2O2/c1-4-13-10(2)18-16(19)15(17)14(13)9-11-6-5-7-12(8-11)20-3/h5-8H,4,9,17H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.924 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.17492	SlogP: 2.26427	Reactive groups: 0

Topological Properties
Globularity: 0.162995	Sterimol/B1: 2.71808	Sterimol/B2: 2.77648	Sterimol/B3: 5.3575
Sterimol/B4: 7.57128	Sterimol/L: 13.8422

Surface and Volume Properties
Accessible surface: 496.927	Positive charged surface: 336.873	Negative charged surface: 160.055	Volume: 273.25
Hydrophobic surface: 358.373	Hydrophilic surface: 138.554

Pharmacophoric Properties
Hydrogen bond donors: 2	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.