MMsINC Database Search


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MMsINC code: MMs00516006

Type: Neutral
Formula: C₂₀H₁₆ClFN₂O₂

SMILES:

Clc1cccc(F)c1COc1ccc(cc1)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C20H16ClFN2O2/c1-13-4-2-7-19(23-13)24-20(25)14-8-10-15(11-9-14)26-12-16-17(21)5-3-6-18(16)22/h2-11H,12H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3344 kcal/mol

Physical Properties
Molecular Weight: 370.811 g/mol	logS: -5.56893	SlogP: 5.28022	Reactive groups: 0

Topological Properties
Globularity: 0.0259486	Sterimol/B1: 2.53456	Sterimol/B2: 3.93402	Sterimol/B3: 4.66698
Sterimol/B4: 6.12677	Sterimol/L: 20.3647

Surface and Volume Properties
Accessible surface: 631.877	Positive charged surface: 321.492	Negative charged surface: 310.385	Volume: 335.375
Hydrophobic surface: 571.92	Hydrophilic surface: 59.957

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.