MMsINC Database Search


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MMsINC code: MMs00102108

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(C)c(cc3)C)ccc1)cccc2

InChI:

InChI=1/C22H18N2O2/c1-14-10-11-16(12-15(14)2)21(25)23-18-7-5-6-17(13-18)22-24-19-8-3-4-9-20(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)=98.2586 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.61838	SlogP: 5.36394	Reactive groups: 0

Topological Properties
Globularity: 0.0168674	Sterimol/B1: 2.4122	Sterimol/B2: 3.9083	Sterimol/B3: 4.70049
Sterimol/B4: 7.29496	Sterimol/L: 18.8807

Surface and Volume Properties
Accessible surface: 626.912	Positive charged surface: 352.014	Negative charged surface: 274.898	Volume: 335.75
Hydrophobic surface: 553.317	Hydrophilic surface: 73.595

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.