MMsINC Database Search


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MMsINC code: MMs01207825

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(C)c(NC(=O)c3ccccc3C)cc1)cccc2

InChI:

InChI=1/C22H18N2O2/c1-14-7-3-4-8-17(14)21(25)23-18-12-11-16(13-15(18)2)22-24-19-9-5-6-10-20(19)26-22/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.351 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.30493	SlogP: 5.36394	Reactive groups: 0

Topological Properties
Globularity: 0.00861891	Sterimol/B1: 2.23684	Sterimol/B2: 2.53307	Sterimol/B3: 3.16266
Sterimol/B4: 7.54723	Sterimol/L: 20.1385

Surface and Volume Properties
Accessible surface: 611.67	Positive charged surface: 350.444	Negative charged surface: 261.226	Volume: 334
Hydrophobic surface: 550.457	Hydrophilic surface: 61.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.