MMsINC Database Search


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

MMsINC code: MMs02947091

Type: Neutral
Formula: C₂₃H₁₇Cl₂N₃O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cc(nc2c1cc(Cl)cc2)-c1cccnc1

InChI:

InChI=1/C23H17Cl2N3O/c24-17-5-3-15(4-6-17)9-11-27-23(29)20-13-22(16-2-1-10-26-14-16)28-21-8-7-18(25)12-19(20)21/h1-8,10,12-14H,9,11H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.785 kcal/mol

Physical Properties
Molecular Weight: 422.315 g/mol	logS: -6.55454	SlogP: 5.57607	Reactive groups: 0

Topological Properties
Globularity: 0.0303136	Sterimol/B1: 3.54189	Sterimol/B2: 3.61103	Sterimol/B3: 3.66272
Sterimol/B4: 11.5131	Sterimol/L: 19.3087

Surface and Volume Properties
Accessible surface: 699.103	Positive charged surface: 340.551	Negative charged surface: 347.48	Volume: 382.875
Hydrophobic surface: 628.481	Hydrophilic surface: 70.622

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.