MMsINC Database Search


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MMsINC code: MMs02920813

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

Oc1ccccc1\C=C(/C(=O)NCc1ccc(cc1)C)\C#N

InChI:

InChI=1/C18H16N2O2/c1-13-6-8-14(9-7-13)12-20-18(22)16(11-19)10-15-4-2-3-5-17(15)21/h2-10,21H,12H2,1H3,(H,20,22)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.876 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.30366	SlogP: 3.1904	Reactive groups: 0

Topological Properties
Globularity: 0.040698	Sterimol/B1: 3.23737	Sterimol/B2: 3.25379	Sterimol/B3: 4.18823
Sterimol/B4: 5.54846	Sterimol/L: 17.9133

Surface and Volume Properties
Accessible surface: 567.038	Positive charged surface: 319.549	Negative charged surface: 247.489	Volume: 290.125
Hydrophobic surface: 421.785	Hydrophilic surface: 145.253

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.