MMsINC Database Search


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

MMsINC code: MMs03335819

Type: Ionized
Formula: C₁₅H₂₅Cl₂N₄+

SMILES:

Clc1cccc(Cl)c1N\C(=N\CC[NH+](CC)CC)\N(C)C

InChI:

InChI=1/C15H24Cl2N4/c1-5-21(6-2)11-10-18-15(20(3)4)19-14-12(16)8-7-9-13(14)17/h7-9H,5-6,10-11H2,1-4H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5487 kcal/mol

Physical Properties
Molecular Weight: 332.299 g/mol	logS: -3.41347	SlogP: 2.2476	Reactive groups: 0

Topological Properties
Globularity: 0.141606	Sterimol/B1: 2.91381	Sterimol/B2: 3.28116	Sterimol/B3: 5.64805
Sterimol/B4: 8.23811	Sterimol/L: 14.0162

Surface and Volume Properties
Accessible surface: 604.921	Positive charged surface: 407.028	Negative charged surface: 197.893	Volume: 330.375
Hydrophobic surface: 536.936	Hydrophilic surface: 67.985

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:

MMs03335818
PUBCHEM-ZINC05649746