MMsINC Database Search


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MMsINC code: MMs03190617

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

Oc1ccccc1\C=C(\C(=O)Nc1cccc(C)c1C)/C#N

InChI:

InChI=1/C18H16N2O2/c1-12-6-5-8-16(13(12)2)20-18(22)15(11-19)10-14-7-3-4-9-17(14)21/h3-10,21H,1-2H3,(H,20,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.77 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.52009	SlogP: 3.55472	Reactive groups: 0

Topological Properties
Globularity: 0.0443667	Sterimol/B1: 2.94189	Sterimol/B2: 3.63936	Sterimol/B3: 4.26696
Sterimol/B4: 6.88519	Sterimol/L: 14.4312

Surface and Volume Properties
Accessible surface: 525.345	Positive charged surface: 293.52	Negative charged surface: 231.826	Volume: 289
Hydrophobic surface: 394.827	Hydrophilic surface: 130.518

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.