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MMsINC code: MMs01348958

Type: Neutral
Formula: C₂₀H₂₇N₂O₃+

SMILES:

O(C(=O)c1c(C(=O)C([NH+](C)C)Cc2ccccc2)c([nH]c1C)C)CC

InChI:

InChI=1/C20H26N2O3/c1-6-25-20(24)18-14(3)21-13(2)17(18)19(23)16(22(4)5)12-15-10-8-7-9-11-15/h7-11,16,21H,6,12H2,1-5H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2776 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -3.1716	SlogP: 1.74671	Reactive groups: 0

Topological Properties
Globularity: 0.108788	Sterimol/B1: 3.56618	Sterimol/B2: 3.63134	Sterimol/B3: 4.33156
Sterimol/B4: 8.97342	Sterimol/L: 13.9449

Surface and Volume Properties
Accessible surface: 607.526	Positive charged surface: 429.577	Negative charged surface: 177.949	Volume: 359.25
Hydrophobic surface: 482.835	Hydrophilic surface: 124.691

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

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Ions/Tautomers related molecules

MMs01348959
ENAMINE-ZINC03282791