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MMsINC code: MMs00345121

Type: Ionized
Formula: C₁₈H₂₇N₆O+

SMILES:

O=C(NCCN1CC[NH+](CC1)C)c1nnn(c1)C(C)c1ccccc1

InChI:

InChI=1/C18H26N6O/c1-15(16-6-4-3-5-7-16)24-14-17(20-21-24)18(25)19-8-9-23-12-10-22(2)11-13-23/h3-7,14-15H,8-13H2,1-2H3,(H,19,25)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1909 kcal/mol

Physical Properties
Molecular Weight: 343.455 g/mol	logS: -1.54958	SlogP: -0.457	Reactive groups: 0

Topological Properties
Globularity: 0.0541443	Sterimol/B1: 2.54007	Sterimol/B2: 2.97431	Sterimol/B3: 4.4798
Sterimol/B4: 7.74896	Sterimol/L: 18.429

Surface and Volume Properties
Accessible surface: 658.876	Positive charged surface: 487.445	Negative charged surface: 171.431	Volume: 350.5
Hydrophobic surface: 494.326	Hydrophilic surface: 164.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00345120
ASINEX-ZINC04504573