MMsINC Database Search


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

MMsINC code: MMs00788283

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)-c2nc3n(c2)C=CC(=C3)C)cc1

InChI:

InChI=1/C22H18ClN3O2/c1-15-10-11-26-13-20(25-21(26)12-15)16-2-6-18(7-3-16)24-22(27)14-28-19-8-4-17(23)5-9-19/h2-13H,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.801 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -6.1224	SlogP: 5.1086	Reactive groups: 0

Topological Properties
Globularity: 0.00662967	Sterimol/B1: 2.30463	Sterimol/B2: 2.50533	Sterimol/B3: 2.8922
Sterimol/B4: 6.46884	Sterimol/L: 24.3631

Surface and Volume Properties
Accessible surface: 677.823	Positive charged surface: 350.593	Negative charged surface: 327.23	Volume: 367.25
Hydrophobic surface: 596.284	Hydrophilic surface: 81.539

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.