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MMsINC code: MMs02845892

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(C(=O)C(c1ccccc1)c1c2c([nH]c1)cccc2)CCN(CC)CC

InChI:

InChI=1/C22H26N2O2/c1-3-24(4-2)14-15-26-22(25)21(17-10-6-5-7-11-17)19-16-23-20-13-9-8-12-18(19)20/h5-13,16,21,23H,3-4,14-15H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.066 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.31275	SlogP: 4.1848	Reactive groups: 0

Topological Properties
Globularity: 0.125825	Sterimol/B1: 2.88482	Sterimol/B2: 3.10911	Sterimol/B3: 5.3791
Sterimol/B4: 8.00833	Sterimol/L: 16.8634

Surface and Volume Properties
Accessible surface: 635.154	Positive charged surface: 415.475	Negative charged surface: 214.83	Volume: 362.75
Hydrophobic surface: 528.406	Hydrophilic surface: 106.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02845893
PUBCHEM-ZINC02005569