MMsINC Database Search


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

MMsINC code: MMs03826475

Type: Ionized
Formula: C₁₇H₂₅ClN₄O+2

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1C[NH2+]CCC[NH+]1CCOCC1

InChI:

InChI=1/C17H23ClN4O/c18-16-4-2-14(3-5-16)17-15(13-20-21-17)12-19-6-1-7-22-8-10-23-11-9-22/h2-5,13,19H,1,6-12H2,(H,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.85 kcal/mol

Physical Properties
Molecular Weight: 336.867 g/mol	logS: -3.03325	SlogP: 0.3651	Reactive groups: 0

Topological Properties
Globularity: 0.10197	Sterimol/B1: 2.66921	Sterimol/B2: 5.1343	Sterimol/B3: 5.94647
Sterimol/B4: 6.73333	Sterimol/L: 15.5764

Surface and Volume Properties
Accessible surface: 621.709	Positive charged surface: 452.169	Negative charged surface: 169.54	Volume: 333.25
Hydrophobic surface: 502.902	Hydrophilic surface: 118.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03826474
PUBCHEM-ZINC06622524