MMsINC Database Search


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MMsINC code: MMs00122129

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1ccc(cc1)CC)cc(NC(=O)c1ccccc1)cc2

InChI:

InChI=1/C22H18N2O2/c1-2-15-8-10-17(11-9-15)22-24-19-14-18(12-13-20(19)26-22)23-21(25)16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3137 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.65968	SlogP: 5.30947	Reactive groups: 0

Topological Properties
Globularity: 0.0152258	Sterimol/B1: 2.02419	Sterimol/B2: 3.66877	Sterimol/B3: 3.8875
Sterimol/B4: 5.37721	Sterimol/L: 21.8989

Surface and Volume Properties
Accessible surface: 636.598	Positive charged surface: 363.601	Negative charged surface: 272.997	Volume: 338.25
Hydrophobic surface: 535.463	Hydrophilic surface: 101.135

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.