MMsINC Database Search


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MMsINC code: MMs00784949

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(CCc1[nH]c2c(n1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O/c1-12-6-8-13(9-7-12)19-11-10-16-17-14-4-2-3-5-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1553 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.99007	SlogP: 3.49279	Reactive groups: 0

Topological Properties
Globularity: 0.0299257	Sterimol/B1: 2.61671	Sterimol/B2: 2.7724	Sterimol/B3: 3.53836
Sterimol/B4: 5.47646	Sterimol/L: 17.2404

Surface and Volume Properties
Accessible surface: 523.026	Positive charged surface: 326.843	Negative charged surface: 196.184	Volume: 257
Hydrophobic surface: 473.943	Hydrophilic surface: 49.083

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.