MMsINC Database Search


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MMsINC code: MMs02376479

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OC(C(NCc1ccccc1)C#N)c1ccccc1

InChI:

InChI=1/C16H16N2O/c17-11-15(16(19)14-9-5-2-6-10-14)18-12-13-7-3-1-4-8-13/h1-10,15-16,18-19H,12H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.548 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.06811	SlogP: 2.76388	Reactive groups: 0

Topological Properties
Globularity: 0.113626	Sterimol/B1: 3.42484	Sterimol/B2: 3.6172	Sterimol/B3: 3.71241
Sterimol/B4: 7.79619	Sterimol/L: 12.9545

Surface and Volume Properties
Accessible surface: 491.604	Positive charged surface: 268.9	Negative charged surface: 222.704	Volume: 263.125
Hydrophobic surface: 380.841	Hydrophilic surface: 110.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.