MMsINC Database Search


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MMsINC code: MMs00930550

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1)cc(NC(=O)Cc1ccc(OC)cc1)cc2

InChI:

InChI=1/C22H18N2O3/c1-26-18-10-7-15(8-11-18)13-21(25)23-17-9-12-20-19(14-17)24-22(27-20)16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.888 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.78239	SlogP: 4.68457	Reactive groups: 0

Topological Properties
Globularity: 0.0402711	Sterimol/B1: 2.26643	Sterimol/B2: 2.52947	Sterimol/B3: 5.21215
Sterimol/B4: 8.74717	Sterimol/L: 19.3074

Surface and Volume Properties
Accessible surface: 644.624	Positive charged surface: 413.188	Negative charged surface: 231.436	Volume: 346.375
Hydrophobic surface: 559.398	Hydrophilic surface: 85.226

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.