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MMsINC code: MMs01426863

Type: Neutral
Formula: C₂₀H₃₃N₂O₃+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)C(=O)C(C)C)c1ccccc1C(C)C

InChI:

InChI=1/C20H32N2O3/c1-15(2)18-7-5-6-8-19(18)25-14-17(23)13-21-9-11-22(12-10-21)20(24)16(3)4/h5-8,15-17,23H,9-14H2,1-4H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4114 kcal/mol

Physical Properties
Molecular Weight: 349.495 g/mol	logS: -2.92345	SlogP: 0.9328	Reactive groups: 0

Topological Properties
Globularity: 0.0439207	Sterimol/B1: 2.35361	Sterimol/B2: 2.59598	Sterimol/B3: 4.93706
Sterimol/B4: 7.44458	Sterimol/L: 19.8755

Surface and Volume Properties
Accessible surface: 674.157	Positive charged surface: 503.906	Negative charged surface: 170.252	Volume: 374.5
Hydrophobic surface: 531.699	Hydrophilic surface: 142.458

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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Ions/Tautomers related molecules

MMs01426864
ENAMINE-ZINC03412754