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MMsINC code: MMs02044024

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O\1c2c(ccc(O)c2CN2CCN(CC2)C)C(=O)/C/1=C\c1cc(OC)ccc1

InChI:

InChI=1/C22H24N2O4/c1-23-8-10-24(11-9-23)14-18-19(25)7-6-17-21(26)20(28-22(17)18)13-15-4-3-5-16(12-15)27-2/h3-7,12-13,25H,8-11,14H2,1-2H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.275 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.1551	SlogP: 3.0308	Reactive groups: 1

Topological Properties
Globularity: 0.12972	Sterimol/B1: 2.39332	Sterimol/B2: 2.513	Sterimol/B3: 5.56003
Sterimol/B4: 10.2886	Sterimol/L: 14.8113

Surface and Volume Properties
Accessible surface: 633.039	Positive charged surface: 472.892	Negative charged surface: 160.147	Volume: 367.875
Hydrophobic surface: 539.429	Hydrophilic surface: 93.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02044025
IFLAB-ZINC04339801