MMsINC Database Search


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MMsINC code: MMs00620391

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C22H19NO3/c1-14-11-12-16(13-15(14)2)23-21(24)19-9-5-3-7-17(19)18-8-4-6-10-20(18)22(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.172 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -6.69849	SlogP: 4.92094	Reactive groups: 0

Topological Properties
Globularity: 0.1397	Sterimol/B1: 3.71103	Sterimol/B2: 5.23835	Sterimol/B3: 5.72826
Sterimol/B4: 6.20708	Sterimol/L: 15.0381

Surface and Volume Properties
Accessible surface: 601.372	Positive charged surface: 351.185	Negative charged surface: 248.789	Volume: 334.125
Hydrophobic surface: 517.618	Hydrophilic surface: 83.754

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00620392
CHEMBRIDGE-ZINC00455101