MMsINC Database Search


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

MMsINC code: MMs03803935

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₂

SMILES:

Clc1cc(\C(=N/NC(=O)c2n(c3c(c2)cccc3)C)\c2ccccc2)c(O)cc1C

InChI:

InChI=1/C24H20ClN3O2/c1-15-12-22(29)18(14-19(15)25)23(16-8-4-3-5-9-16)26-27-24(30)21-13-17-10-6-7-11-20(17)28(21)2/h3-14,29H,1-2H3,(H,27,30)/b26-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.073 kcal/mol

Physical Properties
Molecular Weight: 417.896 g/mol	logS: -6.47449	SlogP: 5.38732	Reactive groups: 0

Topological Properties
Globularity: 0.0214692	Sterimol/B1: 2.96938	Sterimol/B2: 3.3687	Sterimol/B3: 3.49135
Sterimol/B4: 7.85002	Sterimol/L: 19.345

Surface and Volume Properties
Accessible surface: 664.602	Positive charged surface: 346.668	Negative charged surface: 311.967	Volume: 392.375
Hydrophobic surface: 576.476	Hydrophilic surface: 88.126

Pharmacophoric Properties
Hydrogen bond donors: 2	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.