MMsINC Database Search


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

MMsINC code: MMs02655319

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)Cn1nc(cc1NC(=O)C)-c1ccc(cc1)C

InChI:

InChI=1/C19H18ClN3O/c1-13-3-7-16(8-4-13)18-11-19(21-14(2)24)23(22-18)12-15-5-9-17(20)10-6-15/h3-11H,12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2167 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -5.60693	SlogP: 4.78502	Reactive groups: 0

Topological Properties
Globularity: 0.0708208	Sterimol/B1: 4.10868	Sterimol/B2: 4.51209	Sterimol/B3: 5.5023
Sterimol/B4: 6.88411	Sterimol/L: 15.7891

Surface and Volume Properties
Accessible surface: 606.448	Positive charged surface: 309.476	Negative charged surface: 296.972	Volume: 327.125
Hydrophobic surface: 543.154	Hydrophilic surface: 63.294

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.