MMsINC Database Search


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

MMsINC code: MMs02911800

Type: Neutral
Formula: C₂₅H₁₉ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NCc2ccccc2)-c2ccccc2)ccc1

InChI:

InChI=1/C25H19ClN4/c26-20-12-7-13-21(14-20)30-16-22(19-10-5-2-6-11-19)23-24(28-17-29-25(23)30)27-15-18-8-3-1-4-9-18/h1-14,16-17H,15H2,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9447 kcal/mol

Physical Properties
Molecular Weight: 410.908 g/mol	logS: -8.56886	SlogP: 6.6194	Reactive groups: 0

Topological Properties
Globularity: 0.0651725	Sterimol/B1: 3.68347	Sterimol/B2: 3.8847	Sterimol/B3: 5.47188
Sterimol/B4: 6.21926	Sterimol/L: 18.5409

Surface and Volume Properties
Accessible surface: 670.28	Positive charged surface: 370.12	Negative charged surface: 295.032	Volume: 395.375
Hydrophobic surface: 598.856	Hydrophilic surface: 71.424

Pharmacophoric Properties
Hydrogen bond donors: 1	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.