MMsINC Database Search


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

MMsINC code: MMs02269165

Type: Ionized
Formula: C₁₇H₂₆N₃+

SMILES:

[NH+](CCCCNc1nccc2c1cccc2)(CC)CC

InChI:

InChI=1/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-16-10-6-5-9-15(16)11-13-19-17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6807 kcal/mol

Physical Properties
Molecular Weight: 272.416 g/mol	logS: -3.0438	SlogP: 2.3516	Reactive groups: 0

Topological Properties
Globularity: 0.0469994	Sterimol/B1: 2.57474	Sterimol/B2: 3.1019	Sterimol/B3: 4.82734
Sterimol/B4: 6.3443	Sterimol/L: 17.533

Surface and Volume Properties
Accessible surface: 589.003	Positive charged surface: 434.043	Negative charged surface: 144.336	Volume: 306.125
Hydrophobic surface: 501.681	Hydrophilic surface: 87.322

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

MMs02269163
NCID-ZINC01621216