MMsINC Database Search


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

MMsINC code: MMs01154086

Type: Neutral
Formula: C₂₅H₂₀ClN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)N1CCc2c(C1)cccc2)-c1ccccc1

InChI:

InChI=1/C25H20ClN3O/c26-21-12-6-7-13-23(21)29-24(16-22(27-29)19-9-2-1-3-10-19)25(30)28-15-14-18-8-4-5-11-20(18)17-28/h1-13,16H,14-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.866 kcal/mol

Physical Properties
Molecular Weight: 413.908 g/mol	logS: -6.81309	SlogP: 5.65757	Reactive groups: 0

Topological Properties
Globularity: 0.0938022	Sterimol/B1: 2.57661	Sterimol/B2: 3.3095	Sterimol/B3: 4.18766
Sterimol/B4: 12.0542	Sterimol/L: 15.0652

Surface and Volume Properties
Accessible surface: 671.801	Positive charged surface: 347.929	Negative charged surface: 323.872	Volume: 387.5
Hydrophobic surface: 634.311	Hydrophilic surface: 37.49

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.