MMsINC Database Search


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MMsINC code: MMs02675633

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O(CC)c1nc(cc(-c2ccccc2)c1C#N)-c1cc(OC)ccc1

InChI:

InChI=1/C21H18N2O2/c1-3-25-21-19(14-22)18(15-8-5-4-6-9-15)13-20(23-21)16-10-7-11-17(12-16)24-2/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2319 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -6.03846	SlogP: 4.69458	Reactive groups: 0

Topological Properties
Globularity: 0.0308881	Sterimol/B1: 1.969	Sterimol/B2: 2.82479	Sterimol/B3: 3.37366
Sterimol/B4: 10.9337	Sterimol/L: 17.0158

Surface and Volume Properties
Accessible surface: 614.237	Positive charged surface: 374.406	Negative charged surface: 230.077	Volume: 331.625
Hydrophobic surface: 499.639	Hydrophilic surface: 114.598

Pharmacophoric Properties
Hydrogen bond donors: 0	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.