MMsINC Database Search


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MMsINC code: MMs03160605

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(c1cc(ccc1)C)c1cc2cc([nH]c2cc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C22H18N2O2/c1-15-6-5-9-18(12-15)26-19-10-11-20-16(13-19)14-21(24-20)22(25)23-17-7-3-2-4-8-17/h2-14,24H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7584 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.05432	SlogP: 5.52092	Reactive groups: 0

Topological Properties
Globularity: 0.0344317	Sterimol/B1: 2.8642	Sterimol/B2: 3.15822	Sterimol/B3: 3.90227
Sterimol/B4: 5.7284	Sterimol/L: 20.981

Surface and Volume Properties
Accessible surface: 626.896	Positive charged surface: 345.664	Negative charged surface: 277.001	Volume: 333.75
Hydrophobic surface: 559.573	Hydrophilic surface: 67.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.