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MMsINC code: MMs01920719

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O=C(NCCC[NH2+]Cc1ccccc1)\C(=N\O)\c1ccccc1

InChI:

InChI=1/C18H21N3O2/c22-18(17(21-23)16-10-5-2-6-11-16)20-13-7-12-19-14-15-8-3-1-4-9-15/h1-6,8-11,19,23H,7,12-14H2,(H,20,22)/p+1/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0861 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.3898	SlogP: 1.4012	Reactive groups: 0

Topological Properties
Globularity: 0.0438984	Sterimol/B1: 3.59029	Sterimol/B2: 3.71555	Sterimol/B3: 3.83503
Sterimol/B4: 6.86967	Sterimol/L: 17.4225

Surface and Volume Properties
Accessible surface: 622.458	Positive charged surface: 395.054	Negative charged surface: 227.404	Volume: 321.75
Hydrophobic surface: 476.794	Hydrophilic surface: 145.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01920718
IBS-ZINC05067207