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MMsINC code: MMs01924924

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O1c2c(ccc(O)c2CN2CCN(CC2)C)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C22H24N2O3/c1-15-20(16-6-4-3-5-7-16)21(26)17-8-9-19(25)18(22(17)27-15)14-24-12-10-23(2)11-13-24/h3-9,25H,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.617 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.12167	SlogP: 3.4123	Reactive groups: 1

Topological Properties
Globularity: 0.0859529	Sterimol/B1: 2.47864	Sterimol/B2: 2.72803	Sterimol/B3: 4.76755
Sterimol/B4: 7.82783	Sterimol/L: 17.1477

Surface and Volume Properties
Accessible surface: 631.134	Positive charged surface: 452.288	Negative charged surface: 178.846	Volume: 357.875
Hydrophobic surface: 551.593	Hydrophilic surface: 79.541

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01924925
IBS-ZINC05155695