MMsINC Database Search


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MMsINC code: MMs01636226

Type: Neutral
Formula: C₁₉H₂₀ClFN₂O₃

SMILES:

Clc1cc(C(C)C)c(OCC(=O)NNC(=O)c2ccc(F)cc2)cc1C

InChI:

InChI=1/C19H20ClFN2O3/c1-11(2)15-9-16(20)12(3)8-17(15)26-10-18(24)22-23-19(25)13-4-6-14(21)7-5-13/h4-9,11H,10H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.217 kcal/mol

Physical Properties
Molecular Weight: 378.831 g/mol	logS: -6.04087	SlogP: 3.75092	Reactive groups: 0

Topological Properties
Globularity: 0.0195484	Sterimol/B1: 2.01496	Sterimol/B2: 3.62396	Sterimol/B3: 3.62465
Sterimol/B4: 8.86792	Sterimol/L: 19.9825

Surface and Volume Properties
Accessible surface: 651.378	Positive charged surface: 344.114	Negative charged surface: 307.264	Volume: 343.75
Hydrophobic surface: 505.475	Hydrophilic surface: 145.903

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.