MMsINC Database Search


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

MMsINC code: MMs01964790

Type: Neutral
Formula: C₂₂H₃₀Cl₂N₂

SMILES:

Clc1ccccc1CC(CCNCCCCN(C)C)c1ccc(Cl)cc1

InChI:

InChI=1/C22H30Cl2N2/c1-26(2)16-6-5-14-25-15-13-19(18-9-11-21(23)12-10-18)17-20-7-3-4-8-22(20)24/h3-4,7-12,19,25H,5-6,13-17H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1644 kcal/mol

Physical Properties
Molecular Weight: 393.402 g/mol	logS: -4.86256	SlogP: 5.64117	Reactive groups: 0

Topological Properties
Globularity: 0.0475294	Sterimol/B1: 3.63295	Sterimol/B2: 3.7652	Sterimol/B3: 4.73034
Sterimol/B4: 7.8734	Sterimol/L: 20.6733

Surface and Volume Properties
Accessible surface: 708.886	Positive charged surface: 466.384	Negative charged surface: 242.502	Volume: 402.875
Hydrophobic surface: 687.075	Hydrophilic surface: 21.811

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs01964791
IBS-ZINC06669443