MMsINC Database Search


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MMsINC code: MMs02629138

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O(CC)c1nc(cc(-c2ccc(OC)cc2)c1C#N)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6603 kcal/mol

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

Topological Properties
Globularity: 0.032024	Sterimol/B1: 1.99539	Sterimol/B2: 3.10865	Sterimol/B3: 3.28378
Sterimol/B4: 11.138	Sterimol/L: 16.9478

Surface and Volume Properties
Accessible surface: 613.52	Positive charged surface: 372.639	Negative charged surface: 231.172	Volume: 331.125
Hydrophobic surface: 499.151	Hydrophilic surface: 114.369

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.