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MMsINC code: MMs00838734

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)C[NH+]1CCCCC1)C

InChI:

InChI=1/C20H27N3O2/c1-21-12-9-17-16-7-3-4-8-18(16)23(19(17)20(21)25)14-15(24)13-22-10-5-2-6-11-22/h3-4,7-8,15,24H,2,5-6,9-14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3965 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -2.37083	SlogP: 0.96547	Reactive groups: 0

Topological Properties
Globularity: 0.0828982	Sterimol/B1: 1.969	Sterimol/B2: 3.5758	Sterimol/B3: 4.35386
Sterimol/B4: 10.7823	Sterimol/L: 15.1654

Surface and Volume Properties
Accessible surface: 604.667	Positive charged surface: 479.949	Negative charged surface: 120.242	Volume: 346
Hydrophobic surface: 551.947	Hydrophilic surface: 52.72

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

search links for this molecule:

Parent related molecule:

MMs00838733
CHEMDIV-ZINC00202092