MMsINC Database Search


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

MMsINC code: MMs02376913

Type: Neutral
Formula: C₁₉H₂₁Cl₃N₂

SMILES:

Clc1cc(\N=C\c2ccc(N(CCCCl)CCCCl)cc2)ccc1

InChI:

InChI=1/C19H21Cl3N2/c20-10-2-12-24(13-3-11-21)19-8-6-16(7-9-19)15-23-18-5-1-4-17(22)14-18/h1,4-9,14-15H,2-3,10-13H2/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4729 kcal/mol

Physical Properties
Molecular Weight: 383.75 g/mol	logS: -5.90542	SlogP: 6.1548	Reactive groups: 1

Topological Properties
Globularity: 0.0286113	Sterimol/B1: 2.81404	Sterimol/B2: 3.59492	Sterimol/B3: 5.65936
Sterimol/B4: 7.59586	Sterimol/L: 17.5406

Surface and Volume Properties
Accessible surface: 671.912	Positive charged surface: 327.857	Negative charged surface: 344.055	Volume: 359.75
Hydrophobic surface: 500.208	Hydrophilic surface: 171.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.