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MMsINC code: MMs01802524

Type: Ionized
Formula: C₁₇H₂₃N₄O₃+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCC[NH+](CCO)CCO

InChI:

InChI=1/C17H22N4O3/c22-10-8-20(9-11-23)6-3-7-21-12-18-15-13-4-1-2-5-14(13)19-16(15)17(21)24/h1-2,4-5,12,19,22-23H,3,6-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.941 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -2.09475	SlogP: -0.4569	Reactive groups: 0

Topological Properties
Globularity: 0.0604061	Sterimol/B1: 2.60468	Sterimol/B2: 3.22843	Sterimol/B3: 4.62937
Sterimol/B4: 6.04676	Sterimol/L: 17.6808

Surface and Volume Properties
Accessible surface: 595.744	Positive charged surface: 443.205	Negative charged surface: 146.676	Volume: 319.875
Hydrophobic surface: 404.658	Hydrophilic surface: 191.086

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01802523
IBS-ZINC02206134