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MMsINC code: MMs01926544

Type: Ionized
Formula: C₁₇H₂₂N₅O₂+

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CC[NH+](CC3)CCO)c2cc1

InChI:

InChI=1/C17H21N5O2/c1-24-12-2-3-13-14(10-12)20-16-15(13)18-11-19-17(16)22-6-4-21(5-7-22)8-9-23/h2-3,10-11,20,23H,4-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6035 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -2.50197	SlogP: -0.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0359292	Sterimol/B1: 2.49786	Sterimol/B2: 3.26852	Sterimol/B3: 3.65866
Sterimol/B4: 8.64229	Sterimol/L: 17.0862

Surface and Volume Properties
Accessible surface: 586.398	Positive charged surface: 469.963	Negative charged surface: 111.315	Volume: 317.125
Hydrophobic surface: 425.205	Hydrophilic surface: 161.193

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01926543
IBS-ZINC05164074