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MMsINC code: MMs00447118

Type: Ionized
Formula: C₂₁H₂₈NO₃+

SMILES:

O1CC[NH+](CC1)CC(C(O)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C21H27NO3/c1-2-25-19-10-8-18(9-11-19)21(23)20(17-6-4-3-5-7-17)16-22-12-14-24-15-13-22/h3-11,20-21,23H,2,12-16H2,1H3/p+1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3012 kcal/mol

Physical Properties
Molecular Weight: 342.459 g/mol	logS: -3.4024	SlogP: 1.9131	Reactive groups: 0

Topological Properties
Globularity: 0.125404	Sterimol/B1: 3.46182	Sterimol/B2: 3.81401	Sterimol/B3: 5.09848
Sterimol/B4: 6.42399	Sterimol/L: 18.0187

Surface and Volume Properties
Accessible surface: 629.486	Positive charged surface: 478.018	Negative charged surface: 151.468	Volume: 361.625
Hydrophobic surface: 538.973	Hydrophilic surface: 90.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00447117
AURORAFEINCHEMIE-ZINC00494358