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MMsINC code: MMs03366034

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

Oc1cc(ccc1)C1(CCC[NH+](CC(=O)c2ccccc2)C1C)C

InChI:

InChI=1/C21H25NO2/c1-16-21(2,18-10-6-11-19(23)14-18)12-7-13-22(16)15-20(24)17-8-4-3-5-9-17/h3-6,8-11,14,16,23H,7,12-13,15H2,1-2H3/p+1/t16-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1656 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -3.98663	SlogP: 2.6	Reactive groups: 0

Topological Properties
Globularity: 0.0926708	Sterimol/B1: 2.24263	Sterimol/B2: 3.80472	Sterimol/B3: 5.53183
Sterimol/B4: 5.90075	Sterimol/L: 18.0244

Surface and Volume Properties
Accessible surface: 581.687	Positive charged surface: 366.717	Negative charged surface: 214.969	Volume: 343
Hydrophobic surface: 477.118	Hydrophilic surface: 104.569

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

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:

MMs03366033
PUBCHEM-ZINC05736133