MMsINC Database Search


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

MMsINC code: MMs00927761

Type: Neutral
Formula: C₂₂H₁₈ClN₃

SMILES:

Clc1ccc(cc1)CNc1nc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C22H18ClN3/c1-15-5-4-6-17(13-15)21-25-20-8-3-2-7-19(20)22(26-21)24-14-16-9-11-18(23)12-10-16/h2-13H,14H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0687 kcal/mol

Physical Properties
Molecular Weight: 359.86 g/mol	logS: -7.90391	SlogP: 6.13712	Reactive groups: 0

Topological Properties
Globularity: 0.0376112	Sterimol/B1: 3.61646	Sterimol/B2: 3.62015	Sterimol/B3: 4.62154
Sterimol/B4: 8.34953	Sterimol/L: 18.8115

Surface and Volume Properties
Accessible surface: 638.462	Positive charged surface: 323.766	Negative charged surface: 304.075	Volume: 350
Hydrophobic surface: 595.89	Hydrophilic surface: 42.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.