MMsINC Database Search


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

MMsINC code: MMs00941663

Type: Tautomer
Formula: C₂₀H₂₀ClFN₄

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1CN1CCN(CC1)c1ccccc1F

InChI:

InChI=1/C20H20ClFN4/c21-17-7-5-15(6-8-17)20-16(13-23-24-20)14-25-9-11-26(12-10-25)19-4-2-1-3-18(19)22/h1-8,13H,9-12,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.782 kcal/mol

Physical Properties
Molecular Weight: 370.859 g/mol	logS: -4.98741	SlogP: 4.4578	Reactive groups: 0

Topological Properties
Globularity: 0.10056	Sterimol/B1: 2.40616	Sterimol/B2: 5.12925	Sterimol/B3: 5.1818
Sterimol/B4: 7.2443	Sterimol/L: 15.825

Surface and Volume Properties
Accessible surface: 601.584	Positive charged surface: 344.808	Negative charged surface: 256.776	Volume: 343.125
Hydrophobic surface: 522.864	Hydrophilic surface: 78.72

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:

Parent related molecule:

MMs00941662
CHEMDIV-ZINC04678020