MMsINC Database Search


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

MMsINC code: MMs01141703

Type: Neutral
Formula: C₂₂H₂₃ClN₄O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)N1CCN(CC1)CC)-c1ccccc1

InChI:

InChI=1/C22H23ClN4O/c1-2-25-12-14-26(15-13-25)22(28)21-16-19(17-8-4-3-5-9-17)24-27(21)20-11-7-6-10-18(20)23/h3-11,16H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.747 kcal/mol

Physical Properties
Molecular Weight: 394.906 g/mol	logS: -5.23526	SlogP: 3.9704	Reactive groups: 0

Topological Properties
Globularity: 0.101095	Sterimol/B1: 3.8387	Sterimol/B2: 4.64583	Sterimol/B3: 4.67569
Sterimol/B4: 10.1333	Sterimol/L: 15.2633

Surface and Volume Properties
Accessible surface: 661.105	Positive charged surface: 404.472	Negative charged surface: 256.634	Volume: 376.25
Hydrophobic surface: 606.252	Hydrophilic surface: 54.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01141704
COMGENEX-ZINC04490387