MMsINC Database Search


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MMsINC code: MMs01386154

Type: Neutral
Formula: C₁₈H₁₉ClFN₃O₂

SMILES:

Clc1ccccc1CNC(=O)CN(CC(=O)Nc1cc(F)ccc1)C

InChI:

InChI=1/C18H19ClFN3O2/c1-23(12-18(25)22-15-7-4-6-14(20)9-15)11-17(24)21-10-13-5-2-3-8-16(13)19/h2-9H,10-12H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.142 kcal/mol

Physical Properties
Molecular Weight: 363.82 g/mol	logS: -4.4546	SlogP: 2.9322	Reactive groups: 0

Topological Properties
Globularity: 0.035431	Sterimol/B1: 2.40183	Sterimol/B2: 3.19271	Sterimol/B3: 4.58047
Sterimol/B4: 5.01136	Sterimol/L: 20.7272

Surface and Volume Properties
Accessible surface: 628.833	Positive charged surface: 364.68	Negative charged surface: 264.153	Volume: 330.75
Hydrophobic surface: 547.268	Hydrophilic surface: 81.565

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

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Ions/Tautomers related molecules: no related molecules available.