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MMsINC code: MMs01947275

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

o1cccc1\C=C/1\Oc2c(ccc(O)c2CN(Cc2ccccc2)C)C\1=O

InChI:

InChI=1/C22H19NO4/c1-23(13-15-6-3-2-4-7-15)14-18-19(24)10-9-17-21(25)20(27-22(17)18)12-16-8-5-11-26-16/h2-12,24H,13-14H2,1H3/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1387 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.57746	SlogP: 4.7662	Reactive groups: 1

Topological Properties
Globularity: 0.103516	Sterimol/B1: 3.10597	Sterimol/B2: 4.05373	Sterimol/B3: 5.99337
Sterimol/B4: 7.21116	Sterimol/L: 15.1367

Surface and Volume Properties
Accessible surface: 611.72	Positive charged surface: 359.67	Negative charged surface: 252.05	Volume: 347.125
Hydrophobic surface: 512.586	Hydrophilic surface: 99.134

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01947276
IBS-ZINC05442918