MMsINC Database Search


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MMsINC code: MMs03791722

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₂

SMILES:

Clc1cc(ccc1OCC(=O)Nc1ccc(F)cc1)CNc1ccccc1

InChI:

InChI=1/C21H18ClFN2O2/c22-19-12-15(13-24-17-4-2-1-3-5-17)6-11-20(19)27-14-21(26)25-18-9-7-16(23)8-10-18/h1-12,24H,13-14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.967 kcal/mol

Physical Properties
Molecular Weight: 384.838 g/mol	logS: -6.02532	SlogP: 5.3751	Reactive groups: 0

Topological Properties
Globularity: 0.029621	Sterimol/B1: 3.46364	Sterimol/B2: 3.64507	Sterimol/B3: 4.29464
Sterimol/B4: 5.3394	Sterimol/L: 22.8859

Surface and Volume Properties
Accessible surface: 672.272	Positive charged surface: 347.116	Negative charged surface: 325.156	Volume: 351.875
Hydrophobic surface: 605.653	Hydrophilic surface: 66.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.