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MMsINC code: MMs00074676

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(C(C)C)c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C21H24N2O2/c1-13(2)25-18-9-8-14(12-19(18)24-3)20-21-16(10-11-22-20)15-6-4-5-7-17(15)23-21/h4-9,12-13,20,22-23H,10-11H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4477 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.25076	SlogP: 3.26807	Reactive groups: 0

Topological Properties
Globularity: 0.12333	Sterimol/B1: 3.77575	Sterimol/B2: 4.32355	Sterimol/B3: 4.565
Sterimol/B4: 6.43978	Sterimol/L: 16.0086

Surface and Volume Properties
Accessible surface: 620.026	Positive charged surface: 455.961	Negative charged surface: 158.75	Volume: 348.25
Hydrophobic surface: 517.226	Hydrophilic surface: 102.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00074675
ASINEX-ZINC00099474