MMsINC Database Search


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

MMsINC code: MMs03335818

Type: Neutral
Formula: C₁₅H₂₄Cl₂N₄

SMILES:

Clc1cccc(Cl)c1N\C(=N\CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.38675e+06 kcal/mol

Physical Properties
Molecular Weight: 331.291 g/mol	logS: -3.43786	SlogP: 3.6647	Reactive groups: 0

Topological Properties
Globularity: 0.114358	Sterimol/B1: 2.69991	Sterimol/B2: 4.04706	Sterimol/B3: 4.95967
Sterimol/B4: 7.95898	Sterimol/L: 13.5681

Surface and Volume Properties
Accessible surface: 572.236	Positive charged surface: 383.208	Negative charged surface: 189.028	Volume: 321.375
Hydrophobic surface: 508.087	Hydrophilic surface: 64.149

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

Ions/Tautomers related molecules

MMs03335819
PUBCHEM-ZINC05649746