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MMsINC code: MMs01689174

Type: Neutral
Formula: C₂₀H₂₇N₂O₃+

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)C[NH+](Cc1ccc(cc1)C)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5233 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -3.58405	SlogP: 2.28066	Reactive groups: 0

Topological Properties
Globularity: 0.0303127	Sterimol/B1: 1.969	Sterimol/B2: 3.40484	Sterimol/B3: 3.56066
Sterimol/B4: 8.39976	Sterimol/L: 20.2442

Surface and Volume Properties
Accessible surface: 661.39	Positive charged surface: 457.002	Negative charged surface: 204.387	Volume: 357.25
Hydrophobic surface: 535.198	Hydrophilic surface: 126.192

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

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

MMs01689175
ENAMINE-ZINC06646430