MMsINC Database Search


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MMsINC code: MMs01866530

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O(c1cc(ccc1)C)c1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.845 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -7.0764	SlogP: 5.11172	Reactive groups: 0

Topological Properties
Globularity: 0.102342	Sterimol/B1: 2.48778	Sterimol/B2: 3.50964	Sterimol/B3: 4.39026
Sterimol/B4: 11.5871	Sterimol/L: 15.216

Surface and Volume Properties
Accessible surface: 627.224	Positive charged surface: 389.535	Negative charged surface: 230.162	Volume: 344.5
Hydrophobic surface: 560.175	Hydrophilic surface: 67.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.