MMsINC Database Search


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

MMsINC code: MMs01664902

Type: Neutral
Formula: C₂₁H₁₃ClFN₃O₃

SMILES:

Clc1cc(F)c(NC(=O)c2cc3c(cc2)C(=O)N(Cc2ccncc2)C3=O)cc1

InChI:

InChI=1/C21H13ClFN3O3/c22-14-2-4-18(17(23)10-14)25-19(27)13-1-3-15-16(9-13)21(29)26(20(15)28)11-12-5-7-24-8-6-12/h1-10H,11H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9106 kcal/mol

Physical Properties
Molecular Weight: 409.804 g/mol	logS: -5.44375	SlogP: 4.189	Reactive groups: 0

Topological Properties
Globularity: 0.0533507	Sterimol/B1: 3.01242	Sterimol/B2: 3.04314	Sterimol/B3: 4.64159
Sterimol/B4: 5.82075	Sterimol/L: 19.8745

Surface and Volume Properties
Accessible surface: 629.338	Positive charged surface: 327.274	Negative charged surface: 302.064	Volume: 348.625
Hydrophobic surface: 502.659	Hydrophilic surface: 126.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.