MMsINC Database Search


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

MMsINC code: MMs01207036

Type: Neutral
Formula: C₂₂H₁₇Cl₂N₃

SMILES:

Clc1ccc(cc1)-c1nc(NC(C)c2ccccc2)c2c(n1)cc(Cl)cc2

InChI:

InChI=1/C22H17Cl2N3/c1-14(15-5-3-2-4-6-15)25-22-19-12-11-18(24)13-20(19)26-21(27-22)16-7-9-17(23)10-8-16/h2-14H,1H3,(H,25,26,27)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1934 kcal/mol

Physical Properties
Molecular Weight: 394.305 g/mol	logS: -8.49149	SlogP: 6.8722	Reactive groups: 0

Topological Properties
Globularity: 0.0532384	Sterimol/B1: 2.1085	Sterimol/B2: 5.15377	Sterimol/B3: 5.15727
Sterimol/B4: 9.73718	Sterimol/L: 16.4863

Surface and Volume Properties
Accessible surface: 658.788	Positive charged surface: 281.656	Negative charged surface: 364.94	Volume: 364.875
Hydrophobic surface: 605.398	Hydrophilic surface: 53.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.