MMsINC Database Search


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MMsINC code: MMs00188979

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cccc(NC(=O)\C=C\c3occc3)c1C)cc(cc2)C

InChI:

InChI=1/C22H18N2O3/c1-14-8-10-20-19(13-14)24-22(27-20)17-6-3-7-18(15(17)2)23-21(25)11-9-16-5-4-12-26-16/h3-13H,1-2H3,(H,23,25)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6004 kcal/mol

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

Topological Properties
Globularity: 0.0269311	Sterimol/B1: 2.28656	Sterimol/B2: 3.84427	Sterimol/B3: 4.72324
Sterimol/B4: 6.74148	Sterimol/L: 21.7698

Surface and Volume Properties
Accessible surface: 646.636	Positive charged surface: 350.938	Negative charged surface: 295.698	Volume: 345.875
Hydrophobic surface: 571.231	Hydrophilic surface: 75.405

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.