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MMsINC code: MMs00991605

Type: Ionized
Formula: C₂₀H₂₆N₃O₂+

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCC[NH+]1CCCC1

InChI:

InChI=1/C20H25N3O2/c24-19(21-11-7-14-22-12-4-5-13-22)16-23-15-6-10-18(23)20(25)17-8-2-1-3-9-17/h1-3,6,8-10,15H,4-5,7,11-14,16H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6038 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -2.74806	SlogP: 1.1705	Reactive groups: 0

Topological Properties
Globularity: 0.0509002	Sterimol/B1: 2.28164	Sterimol/B2: 3.54864	Sterimol/B3: 4.1626
Sterimol/B4: 9.04409	Sterimol/L: 17.6636

Surface and Volume Properties
Accessible surface: 641.957	Positive charged surface: 447.452	Negative charged surface: 194.505	Volume: 352.625
Hydrophobic surface: 547.683	Hydrophilic surface: 94.274

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

search links for this molecule:

Parent related molecule:

MMs00991604
CHEMDIV-ZINC05142479