MMsINC Database Search


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

MMsINC code: MMs02819201

Type: Neutral
Formula: C₂₂H₁₈Cl₂N₄

SMILES:

Clc1cc(ccc1Cl)-c1c(nc(nc1N)N)CCc1cc2c(cc1)cccc2

InChI:

InChI=1/C22H18Cl2N4/c23-17-9-8-16(12-18(17)24)20-19(27-22(26)28-21(20)25)10-6-13-5-7-14-3-1-2-4-15(14)11-13/h1-5,7-9,11-12H,6,10H2,(H4,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3418 kcal/mol

Physical Properties
Molecular Weight: 409.32 g/mol	logS: -8.43266	SlogP: 5.55314	Reactive groups: 0

Topological Properties
Globularity: 0.0551859	Sterimol/B1: 3.66294	Sterimol/B2: 4.59325	Sterimol/B3: 6.4338
Sterimol/B4: 7.49264	Sterimol/L: 16.5721

Surface and Volume Properties
Accessible surface: 652.145	Positive charged surface: 328.047	Negative charged surface: 312.372	Volume: 370.125
Hydrophobic surface: 486.086	Hydrophilic surface: 166.059

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.