MMsINC Database Search


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MMsINC code: MMs00832864

Type: Ionized
Formula: C₁₉H₂₄N₃O+

SMILES:

O=C(Nc1c2CCCc2nc2c1cccc2)C[NH+]1CCCCC1

InChI:

InChI=1/C19H23N3O/c23-18(13-22-11-4-1-5-12-22)21-19-14-7-2-3-9-16(14)20-17-10-6-8-15(17)19/h2-3,7,9H,1,4-6,8,10-13H2,(H,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5031 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -3.37675	SlogP: 1.73074	Reactive groups: 0

Topological Properties
Globularity: 0.0649562	Sterimol/B1: 2.54639	Sterimol/B2: 3.4312	Sterimol/B3: 4.11237
Sterimol/B4: 9.45585	Sterimol/L: 15.8301

Surface and Volume Properties
Accessible surface: 583.57	Positive charged surface: 431.847	Negative charged surface: 145.951	Volume: 319.5
Hydrophobic surface: 522.568	Hydrophilic surface: 61.002

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:

MMs00832863
CHEMDIV-ZINC00104222