MMsINC Database Search


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MMsINC code: MMs00675102

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C24H22N2O2/c1-24(2,3)18-11-9-17(10-12-18)23-26-20-15-19(13-14-21(20)28-23)25-22(27)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.389 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -8.69012	SlogP: 6.0446	Reactive groups: 0

Topological Properties
Globularity: 0.0160384	Sterimol/B1: 2.38453	Sterimol/B2: 4.45887	Sterimol/B3: 4.71241
Sterimol/B4: 4.84471	Sterimol/L: 22.0946

Surface and Volume Properties
Accessible surface: 666.369	Positive charged surface: 386.412	Negative charged surface: 279.957	Volume: 370.875
Hydrophobic surface: 537.533	Hydrophilic surface: 128.836

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.