MMsINC Database Search


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MMsINC code: MMs02740452

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C)c1ccc(OC)cc1NCc1ccc(cc1)C#N

InChI:

InChI=1/C16H16N2O2/c1-19-14-7-8-16(20-2)15(9-14)18-11-13-5-3-12(10-17)4-6-13/h3-9,18H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0577 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.40093	SlogP: 3.45398	Reactive groups: 0

Topological Properties
Globularity: 0.0566503	Sterimol/B1: 2.50336	Sterimol/B2: 3.6293	Sterimol/B3: 3.63006
Sterimol/B4: 8.34018	Sterimol/L: 16.8964

Surface and Volume Properties
Accessible surface: 535.199	Positive charged surface: 370.626	Negative charged surface: 164.573	Volume: 270.5
Hydrophobic surface: 425.839	Hydrophilic surface: 109.36

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.