MMsINC Database Search


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MMsINC code: MMs02346109

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O1c2c3c(CCC(CC#N)C3(CC1)C#N)ccc2OC

InChI:

InChI=1/C16H16N2O2/c1-19-13-5-3-11-2-4-12(6-8-17)16(10-18)7-9-20-15(13)14(11)16/h3,5,12H,2,4,6-7,9H2,1H3/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1657 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.34593	SlogP: 2.71514	Reactive groups: 0

Topological Properties
Globularity: 0.23061	Sterimol/B1: 4.14618	Sterimol/B2: 4.62036	Sterimol/B3: 5.28696
Sterimol/B4: 5.78186	Sterimol/L: 13.0302

Surface and Volume Properties
Accessible surface: 466.422	Positive charged surface: 310.785	Negative charged surface: 155.636	Volume: 257.875
Hydrophobic surface: 324	Hydrophilic surface: 142.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.