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MMsINC code: MMs03065598

Type: Ionized
Formula: C₂₁H₂₅N₂O₃+

SMILES:

O(CC)c1c(cccc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C21H24N2O3/c1-4-26-21-15(6-5-7-18(21)25-3)19-20-14(10-11-22-19)16-12-13(24-2)8-9-17(16)23-20/h5-9,12,19,22-23H,4,10-11H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8404 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -3.97393	SlogP: 2.88817	Reactive groups: 0

Topological Properties
Globularity: 0.0759144	Sterimol/B1: 2.49936	Sterimol/B2: 2.72121	Sterimol/B3: 5.47935
Sterimol/B4: 7.64804	Sterimol/L: 18.2721

Surface and Volume Properties
Accessible surface: 626.634	Positive charged surface: 488.845	Negative charged surface: 132.497	Volume: 355.125
Hydrophobic surface: 545.361	Hydrophilic surface: 81.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03065597
PUBCHEM-ZINC03738963