MMsINC Database Search


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MMsINC code: MMs01208363

Type: Neutral
Formula: C₁₉H₁₇ClFN₃O₃

SMILES:

Clc1cc2N(CC(=O)Nc3ccc(F)cc3)C(=O)N(CCC)C(=O)c2cc1

InChI:

InChI=1/C19H17ClFN3O3/c1-2-9-23-18(26)15-8-3-12(20)10-16(15)24(19(23)27)11-17(25)22-14-6-4-13(21)5-7-14/h3-8,10H,2,9,11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0339 kcal/mol

Physical Properties
Molecular Weight: 389.814 g/mol	logS: -5.2806	SlogP: 3.91	Reactive groups: 0

Topological Properties
Globularity: 0.0929903	Sterimol/B1: 2.40769	Sterimol/B2: 3.56911	Sterimol/B3: 4.19295
Sterimol/B4: 10.1201	Sterimol/L: 16.5481

Surface and Volume Properties
Accessible surface: 627.417	Positive charged surface: 329.512	Negative charged surface: 297.905	Volume: 338.625
Hydrophobic surface: 509.748	Hydrophilic surface: 117.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.