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MMsINC code: MMs01594814

Type: Neutral
Formula: C₂₂H₂₆N₃O₃+

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C22H25N3O3/c1-24-9-11-25(12-10-24)18-5-3-17(4-6-18)23-22(26)13-16-15-28-21-14-19(27-2)7-8-20(16)21/h3-8,14-15H,9-13H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.13 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -4.8618	SlogP: 1.95727	Reactive groups: 0

Topological Properties
Globularity: 0.0532001	Sterimol/B1: 2.52178	Sterimol/B2: 5.06938	Sterimol/B3: 5.23185
Sterimol/B4: 5.7368	Sterimol/L: 20.6007

Surface and Volume Properties
Accessible surface: 685.348	Positive charged surface: 507.26	Negative charged surface: 173.705	Volume: 382.875
Hydrophobic surface: 569.316	Hydrophilic surface: 116.032

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

MMs01594815
ENAMINE-ZINC05172711