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MMsINC code: MMs01801373

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

o1c(ccc1\C=C\1/Oc2c(ccc(O)c2CN(Cc2ccccc2)C)C/1=O)C

InChI:

InChI=1/C23H21NO4/c1-15-8-9-17(27-15)12-21-22(26)18-10-11-20(25)19(23(18)28-21)14-24(2)13-16-6-4-3-5-7-16/h3-12,25H,13-14H2,1-2H3/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5191 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.89085	SlogP: 5.07462	Reactive groups: 1

Topological Properties
Globularity: 0.114239	Sterimol/B1: 2.50386	Sterimol/B2: 2.54371	Sterimol/B3: 4.94519
Sterimol/B4: 10.8206	Sterimol/L: 15.4122

Surface and Volume Properties
Accessible surface: 624.023	Positive charged surface: 368.949	Negative charged surface: 255.074	Volume: 363.875
Hydrophobic surface: 530.031	Hydrophilic surface: 93.992

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01801374
IBS-ZINC02203065