MMsINC Database Search


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

MMsINC code: MMs00257664

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1ncccc1

InChI:

InChI=1/C15H14Cl2N2O2/c16-11-6-7-13(12(17)10-11)21-9-3-5-15(20)19-14-4-1-2-8-18-14/h1-2,4,6-8,10H,3,5,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2022 kcal/mol

Physical Properties
Molecular Weight: 325.195 g/mol	logS: -4.03708	SlogP: 4.1861	Reactive groups: 0

Topological Properties
Globularity: 0.006235	Sterimol/B1: 2.23012	Sterimol/B2: 2.57007	Sterimol/B3: 3.20767
Sterimol/B4: 5.74649	Sterimol/L: 19.769

Surface and Volume Properties
Accessible surface: 571.367	Positive charged surface: 300.982	Negative charged surface: 270.385	Volume: 285.75
Hydrophobic surface: 511.723	Hydrophilic surface: 59.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.