MMsINC Database Search


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

MMsINC code: MMs00978830

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(Cl)cc2)ccc1

InChI:

InChI=1/C18H16Cl2N2O/c19-13-8-6-12(7-9-13)17-21-10-2-5-16(21)18(23)22(17)15-4-1-3-14(20)11-15/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7757 kcal/mol

Physical Properties
Molecular Weight: 347.245 g/mol	logS: -5.1973	SlogP: 4.5987	Reactive groups: 0

Topological Properties
Globularity: 0.201009	Sterimol/B1: 2.23424	Sterimol/B2: 2.94853	Sterimol/B3: 5.15436
Sterimol/B4: 10.3876	Sterimol/L: 12.4026

Surface and Volume Properties
Accessible surface: 547.426	Positive charged surface: 258.202	Negative charged surface: 289.224	Volume: 308.5
Hydrophobic surface: 521.318	Hydrophilic surface: 26.108

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

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.