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MMsINC code: MMs03227436

Type: Ionized
Formula: C₂₀H₂₆N₃O₂+

SMILES:

O=C1N(CC[NH+](CC)CC)C(=O)C2C1CCc1[nH]c3c(c12)cccc3

InChI:

InChI=1/C20H25N3O2/c1-3-22(4-2)11-12-23-19(24)14-9-10-16-17(18(14)20(23)25)13-7-5-6-8-15(13)21-16/h5-8,14,18,21H,3-4,9-12H2,1-2H3/p+1/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9681 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -3.01006	SlogP: 1.10737	Reactive groups: 0

Topological Properties
Globularity: 0.095867	Sterimol/B1: 2.70069	Sterimol/B2: 3.94144	Sterimol/B3: 4.91808
Sterimol/B4: 7.00429	Sterimol/L: 15.1491

Surface and Volume Properties
Accessible surface: 600.197	Positive charged surface: 425.389	Negative charged surface: 170.837	Volume: 343.375
Hydrophobic surface: 461.642	Hydrophilic surface: 138.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03227435
PUBCHEM-ZINC05247151