MMsINC Database Search


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

MMsINC code: MMs02049689

Type: Neutral
Formula: C₁₇H₂₁ClN₆

SMILES:

Clc1cc(Nc2nc(nc3n(ncc23)C)NCCCC)ccc1C

InChI:

InChI=1/C17H21ClN6/c1-4-5-8-19-17-22-15(13-10-20-24(3)16(13)23-17)21-12-7-6-11(2)14(18)9-12/h6-7,9-10H,4-5,8H2,1-3H3,(H2,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3197 kcal/mol

Physical Properties
Molecular Weight: 344.85 g/mol	logS: -5.49771	SlogP: 4.63992	Reactive groups: 0

Topological Properties
Globularity: 0.0406346	Sterimol/B1: 2.05542	Sterimol/B2: 3.20662	Sterimol/B3: 3.3361
Sterimol/B4: 11.5536	Sterimol/L: 14.7848

Surface and Volume Properties
Accessible surface: 612.816	Positive charged surface: 423.703	Negative charged surface: 183.159	Volume: 330
Hydrophobic surface: 504.354	Hydrophilic surface: 108.462

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.