MMsINC Database Search


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MMsINC code: MMs01208965

Type: Neutral
Formula: C₂₀H₁₉ClFN₃O₃

SMILES:

Clc1cc2N(CC(=O)N(CCC)C)C(=O)N(c3ccccc3F)C(=O)c2cc1

InChI:

InChI=1/C20H19ClFN3O3/c1-3-10-23(2)18(26)12-24-17-11-13(21)8-9-14(17)19(27)25(20(24)28)16-7-5-4-6-15(16)22/h4-9,11H,3,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0627 kcal/mol

Physical Properties
Molecular Weight: 403.841 g/mol	logS: -5.17461	SlogP: 3.9343	Reactive groups: 0

Topological Properties
Globularity: 0.131927	Sterimol/B1: 2.31587	Sterimol/B2: 3.28821	Sterimol/B3: 5.97784
Sterimol/B4: 8.36372	Sterimol/L: 15.9767

Surface and Volume Properties
Accessible surface: 642.094	Positive charged surface: 354.109	Negative charged surface: 287.985	Volume: 358
Hydrophobic surface: 546.88	Hydrophilic surface: 95.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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.