MMsINC Database Search


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

MMsINC code: MMs00100539

Type: Tautomer
Formula: C₁₇H₂₂ClN₃+2

SMILES:

Clc1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1cccnc1

InChI:

InChI=1/C17H20ClN3/c18-17-5-3-15(4-6-17)13-20-8-10-21(11-9-20)14-16-2-1-7-19-12-16/h1-7,12H,8-11,13-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.935 kcal/mol

Physical Properties
Molecular Weight: 303.837 g/mol	logS: -2.49833	SlogP: 0.7514	Reactive groups: 0

Topological Properties
Globularity: 0.0911801	Sterimol/B1: 2.82958	Sterimol/B2: 3.03377	Sterimol/B3: 4.17966
Sterimol/B4: 6.79098	Sterimol/L: 16.5886

Surface and Volume Properties
Accessible surface: 566.638	Positive charged surface: 389.375	Negative charged surface: 177.263	Volume: 308
Hydrophobic surface: 505.7	Hydrophilic surface: 60.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00100538
ASINEX-ZINC00255448