MMsINC Database Search


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

MMsINC code: MMs01818579

Type: Neutral
Formula: C₂₁H₁₉ClN₄O

SMILES:

Clc1ccccc1C(=O)Nc1nn(c2nc3c(cc12)cccc3)CCCC

InChI:

InChI=1/C21H19ClN4O/c1-2-3-12-26-20-16(13-14-8-4-7-11-18(14)23-20)19(25-26)24-21(27)15-9-5-6-10-17(15)22/h4-11,13H,2-3,12H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2372 kcal/mol

Physical Properties
Molecular Weight: 378.863 g/mol	logS: -7.44695	SlogP: 5.5567	Reactive groups: 0

Topological Properties
Globularity: 0.0310164	Sterimol/B1: 2.11357	Sterimol/B2: 2.27074	Sterimol/B3: 4.36244
Sterimol/B4: 12.023	Sterimol/L: 16.0978

Surface and Volume Properties
Accessible surface: 652.185	Positive charged surface: 370.905	Negative charged surface: 271.444	Volume: 356.75
Hydrophobic surface: 569.719	Hydrophilic surface: 82.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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.