MMsINC Database Search


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

MMsINC code: MMs00824329

Type: Neutral
Formula: C₁₈H₁₆ClFN₂

SMILES:

Clc1cc2nc(NCCc3cc(F)ccc3)cc(c2cc1)C

InChI:

InChI=1/C18H16ClFN2/c1-12-9-18(22-17-11-14(19)5-6-16(12)17)21-8-7-13-3-2-4-15(20)10-13/h2-6,9-11H,7-8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7085 kcal/mol

Physical Properties
Molecular Weight: 314.791 g/mol	logS: -5.4137	SlogP: 4.99029	Reactive groups: 0

Topological Properties
Globularity: 0.0454085	Sterimol/B1: 1.969	Sterimol/B2: 3.64035	Sterimol/B3: 3.84095
Sterimol/B4: 7.07864	Sterimol/L: 17.7808

Surface and Volume Properties
Accessible surface: 562.445	Positive charged surface: 283.111	Negative charged surface: 274.024	Volume: 296.5
Hydrophobic surface: 510.403	Hydrophilic surface: 52.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.