MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00392137

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4774 kcal/mol

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

Topological Properties
Globularity: 0.159599	Sterimol/B1: 2.10408	Sterimol/B2: 2.50243	Sterimol/B3: 7.13284
Sterimol/B4: 7.51728	Sterimol/L: 16.8949

Surface and Volume Properties
Accessible surface: 610.848	Positive charged surface: 377.52	Negative charged surface: 199.532	Volume: 348.75
Hydrophobic surface: 446.564	Hydrophilic surface: 164.284

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

search links for this molecule:

Parent related molecule:

MMs00392136
ASINEX-ZINC04875250