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MMsINC code: MMs01125339

Type: Ionized
Formula: C₂₄H₂₄N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C([NH2+]CCc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C24H23N3O/c1-18(25-17-16-19-10-4-2-5-11-19)23-26-22-15-9-8-14-21(22)24(28)27(23)20-12-6-3-7-13-20/h2-15,18,25H,16-17H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.027 kcal/mol

Physical Properties
Molecular Weight: 370.476 g/mol	logS: -5.80845	SlogP: 3.57157	Reactive groups: 0

Topological Properties
Globularity: 0.151463	Sterimol/B1: 2.13972	Sterimol/B2: 5.32848	Sterimol/B3: 6.56977
Sterimol/B4: 8.68318	Sterimol/L: 15.604

Surface and Volume Properties
Accessible surface: 660.207	Positive charged surface: 395.061	Negative charged surface: 265.146	Volume: 382.625
Hydrophobic surface: 595.786	Hydrophilic surface: 64.421

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01125338
COMGENEX-ZINC00732566