MMsINC Database Search


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MMsINC code: MMs02190963

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2cc(C)c(cc2nc1-c1ccc(\N=C\c2ccccc2O)cc1)C

InChI:

InChI=1/C22H18N2O2/c1-14-11-19-21(12-15(14)2)26-22(24-19)16-7-9-18(10-8-16)23-13-17-5-3-4-6-20(17)25/h3-13,25H,1-2H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7186 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.21118	SlogP: 5.56784	Reactive groups: 0

Topological Properties
Globularity: 0.0103942	Sterimol/B1: 2.43622	Sterimol/B2: 2.72778	Sterimol/B3: 3.28567
Sterimol/B4: 5.32255	Sterimol/L: 21.1219

Surface and Volume Properties
Accessible surface: 633.657	Positive charged surface: 370.811	Negative charged surface: 262.846	Volume: 340.125
Hydrophobic surface: 544.09	Hydrophilic surface: 89.567

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

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Ions/Tautomers related molecules: no related molecules available.