MMsINC Database Search


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

MMsINC code: MMs00496326

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1C(=O)NCCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H16Cl2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8234 kcal/mol

Physical Properties
Molecular Weight: 347.245 g/mol	logS: -5.43225	SlogP: 4.75559	Reactive groups: 0

Topological Properties
Globularity: 0.028897	Sterimol/B1: 2.13707	Sterimol/B2: 2.76483	Sterimol/B3: 4.04825
Sterimol/B4: 8.29637	Sterimol/L: 16.9585

Surface and Volume Properties
Accessible surface: 585.567	Positive charged surface: 277.111	Negative charged surface: 303.461	Volume: 315.375
Hydrophobic surface: 520.929	Hydrophilic surface: 64.638

Pharmacophoric Properties
Hydrogen bond donors: 2	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.