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MMsINC code: MMs00991654

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C20H27N3O2/c1-4-22(5-2)14-12-21-19(24)15-23-13-8-11-18(23)20(25)17-10-7-6-9-16(17)3/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0601 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -3.12225	SlogP: 1.33482	Reactive groups: 0

Topological Properties
Globularity: 0.115215	Sterimol/B1: 2.88306	Sterimol/B2: 5.14301	Sterimol/B3: 5.48284
Sterimol/B4: 5.94715	Sterimol/L: 16.1944

Surface and Volume Properties
Accessible surface: 651.791	Positive charged surface: 437.686	Negative charged surface: 214.105	Volume: 363.75
Hydrophobic surface: 536.428	Hydrophilic surface: 115.363

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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Parent related molecule:

MMs00991653
CHEMDIV-ZINC05142877