MMsINC Database Search


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MMsINC code: MMs01462986

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C(=O)c1c2c(nc(CC)c1C)cccc2)C(C#N)C

InChI:

InChI=1/C16H16N2O2/c1-4-13-11(3)15(16(19)20-10(2)9-17)12-7-5-6-8-14(12)18-13/h5-8,10H,4H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0202 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.73536	SlogP: 3.17447	Reactive groups: 0

Topological Properties
Globularity: 0.0853147	Sterimol/B1: 2.80106	Sterimol/B2: 3.34783	Sterimol/B3: 4.56944
Sterimol/B4: 8.39913	Sterimol/L: 13.0939

Surface and Volume Properties
Accessible surface: 515.005	Positive charged surface: 284.226	Negative charged surface: 224.579	Volume: 268
Hydrophobic surface: 356.755	Hydrophilic surface: 158.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.