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MMsINC code: MMs00392135

Type: Ionized
Formula: C₁₈H₂₇N₆O+

SMILES:

O=C(N)C1CC[NH+](CC1)C(CC)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C18H26N6O/c1-2-16(23-11-9-15(10-12-23)17(19)25)18-20-21-22-24(18)13-8-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3,(H2,19,25)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.085 kcal/mol

Physical Properties
Molecular Weight: 343.455 g/mol	logS: -1.85412	SlogP: 0.50897	Reactive groups: 0

Topological Properties
Globularity: 0.141673	Sterimol/B1: 2.5086	Sterimol/B2: 2.98898	Sterimol/B3: 7.08392
Sterimol/B4: 7.24358	Sterimol/L: 17.0174

Surface and Volume Properties
Accessible surface: 614.044	Positive charged surface: 382.692	Negative charged surface: 196.751	Volume: 348.625
Hydrophobic surface: 448.763	Hydrophilic surface: 165.281

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:

MMs00392134
ASINEX-ZINC04875248