MMsINC Database Search


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

MMsINC code: MMs02673413

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O

SMILES:

Clc1c(NC(=O)N(CCC)CCC)cccc1Cl

InChI:

InChI=1/C13H18Cl2N2O/c1-3-8-17(9-4-2)13(18)16-11-7-5-6-10(14)12(11)15/h5-7H,3-4,8-9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.96 kcal/mol

Physical Properties
Molecular Weight: 289.206 g/mol	logS: -3.84874	SlogP: 4.6473	Reactive groups: 0

Topological Properties
Globularity: 0.100004	Sterimol/B1: 2.18911	Sterimol/B2: 3.59127	Sterimol/B3: 3.76708
Sterimol/B4: 8.47617	Sterimol/L: 14.2499

Surface and Volume Properties
Accessible surface: 522.954	Positive charged surface: 288.44	Negative charged surface: 234.513	Volume: 269
Hydrophobic surface: 457.798	Hydrophilic surface: 65.156

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.