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MMsINC code: MMs01069104

Type: Ionized
Formula: C₁₉H₂₆N₃O₂+

SMILES:

o1nc(c2CCCCCc12)C(=O)NCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C19H25N3O2/c1-22(14-15-8-4-2-5-9-15)13-12-20-19(23)18-16-10-6-3-7-11-17(16)24-21-18/h2,4-5,8-9H,3,6-7,10-14H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.858 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -3.57571	SlogP: 1.65454	Reactive groups: 0

Topological Properties
Globularity: 0.035954	Sterimol/B1: 2.50936	Sterimol/B2: 2.65912	Sterimol/B3: 3.95127
Sterimol/B4: 7.25677	Sterimol/L: 18.5524

Surface and Volume Properties
Accessible surface: 623.612	Positive charged surface: 457.922	Negative charged surface: 165.69	Volume: 337.75
Hydrophobic surface: 519.904	Hydrophilic surface: 103.708

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:

MMs01069103
CHEMDIV-ZINC07000060