MMsINC Database Search


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

MMsINC code: MMs03363305

Type: Neutral
Formula: C₁₈H₁₉ClN₄

SMILES:

Cl\C(=C\c1ccccc1)\C=N/N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H19ClN4/c19-17(14-16-6-2-1-3-7-16)15-21-23-12-10-22(11-13-23)18-8-4-5-9-20-18/h1-9,14-15H,10-13H2/b17-14+,21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.868 kcal/mol

Physical Properties
Molecular Weight: 326.831 g/mol	logS: -3.51899	SlogP: 3.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0348943	Sterimol/B1: 2.24707	Sterimol/B2: 3.66866	Sterimol/B3: 4.15423
Sterimol/B4: 4.87356	Sterimol/L: 18.8093

Surface and Volume Properties
Accessible surface: 569.85	Positive charged surface: 371.259	Negative charged surface: 198.591	Volume: 313.375
Hydrophobic surface: 520.948	Hydrophilic surface: 48.902

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.