MMsINC Database Search


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MMsINC code: MMs01559318

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

OC=1CC(C\C(=N/CCc2ccccc2)\C=1C(=O)C)c1ccccc1

InChI:

InChI=1/C22H23NO2/c1-16(24)22-20(23-13-12-17-8-4-2-5-9-17)14-19(15-21(22)25)18-10-6-3-7-11-18/h2-11,19,25H,12-15H2,1H3/b23-20+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3075 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -3.99084	SlogP: 4.64877	Reactive groups: 1

Topological Properties
Globularity: 0.0918436	Sterimol/B1: 2.53294	Sterimol/B2: 3.10321	Sterimol/B3: 4.39627
Sterimol/B4: 11.827	Sterimol/L: 14.3832

Surface and Volume Properties
Accessible surface: 615.854	Positive charged surface: 355.846	Negative charged surface: 260.008	Volume: 343.625
Hydrophobic surface: 543.301	Hydrophilic surface: 72.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01559321 ENAMINE-ZINC04864728	MMs01559319 ENAMINE-ZINC04864728	MMs01559320 ENAMINE-ZINC04864728
MMs01559322 ENAMINE-ZINC04864728