MMsINC Database Search


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MMsINC code: MMs00188982

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)\C=C\c3occc3)ccc1)cc(cc2C)C

InChI:

InChI=1/C22H18N2O3/c1-14-11-15(2)21-19(12-14)24-22(27-21)16-5-3-6-17(13-16)23-20(25)9-8-18-7-4-10-26-18/h3-13H,1-2H3,(H,23,25)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6143 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -7.56232	SlogP: 5.35654	Reactive groups: 0

Topological Properties
Globularity: 0.0104136	Sterimol/B1: 2.05518	Sterimol/B2: 2.37152	Sterimol/B3: 3.00001
Sterimol/B4: 10.6945	Sterimol/L: 19.3597

Surface and Volume Properties
Accessible surface: 662.87	Positive charged surface: 366.653	Negative charged surface: 296.217	Volume: 343.625
Hydrophobic surface: 577.15	Hydrophilic surface: 85.72

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.