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MMsINC code: MMs01348979

Type: Neutral
Formula: C₂₀H₂₇N₂O₃+

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)C([NH+](C)C)Cc1ccccc1)CC

InChI:

InChI=1/C20H26N2O3/c1-6-25-20(24)17-13(2)18(21-14(17)3)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)=74.4427 kcal/mol

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

Topological Properties
Globularity: 0.0588372	Sterimol/B1: 3.44697	Sterimol/B2: 3.5549	Sterimol/B3: 4.40707
Sterimol/B4: 6.87871	Sterimol/L: 18.6203

Surface and Volume Properties
Accessible surface: 631.892	Positive charged surface: 434.396	Negative charged surface: 197.496	Volume: 358.125
Hydrophobic surface: 500.047	Hydrophilic surface: 131.845

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

MMs01348980
ENAMINE-ZINC03282813