MMsINC Database Search


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MMsINC code: MMs00481154

Type: Neutral
Formula: C₁₉H₂₀ClFN₂O₂

SMILES:

Clc1cc(ccc1)CNC(=O)C(NC(=O)c1ccccc1F)C(C)C

InChI:

InChI=1/C19H20ClFN2O2/c1-12(2)17(23-18(24)15-8-3-4-9-16(15)21)19(25)22-11-13-6-5-7-14(20)10-13/h3-10,12,17H,11H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4213 kcal/mol

Physical Properties
Molecular Weight: 362.832 g/mol	logS: -5.2315	SlogP: 3.8163	Reactive groups: 0

Topological Properties
Globularity: 0.0853737	Sterimol/B1: 2.57014	Sterimol/B2: 2.99982	Sterimol/B3: 4.82123
Sterimol/B4: 7.85418	Sterimol/L: 18.1786

Surface and Volume Properties
Accessible surface: 622.849	Positive charged surface: 326.423	Negative charged surface: 296.426	Volume: 336.625
Hydrophobic surface: 524.737	Hydrophilic surface: 98.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.