MMsINC Database Search


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MMsINC code: MMs02749830

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(Nc1ncc(cc1)C)\C(=C/c1ccccc1)\C

InChI:

InChI=1/C16H16N2O/c1-12-8-9-15(17-11-12)18-16(19)13(2)10-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,17,18,19)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5008 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.09123	SlogP: 3.43202	Reactive groups: 0

Topological Properties
Globularity: 0.0164568	Sterimol/B1: 2.56673	Sterimol/B2: 2.95735	Sterimol/B3: 3.28792
Sterimol/B4: 4.4943	Sterimol/L: 17.3719

Surface and Volume Properties
Accessible surface: 507.828	Positive charged surface: 305.878	Negative charged surface: 201.951	Volume: 258.75
Hydrophobic surface: 452.433	Hydrophilic surface: 55.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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.