MMsINC Database Search


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MMsINC code: MMs01030979

Type: Neutral
Formula: C₂₂H₁₈ClFN₂O₃

SMILES:

Clc1cc(F)ccc1Cn1c2c(cccc2)c(CNCc2occc2)c1C(O)=O

InChI:

InChI=1/C22H18ClFN2O3/c23-19-10-15(24)8-7-14(19)13-26-20-6-2-1-5-17(20)18(21(26)22(27)28)12-25-11-16-4-3-9-29-16/h1-10,25H,11-13H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2884 kcal/mol

Physical Properties
Molecular Weight: 412.848 g/mol	logS: -5.74825	SlogP: 5.8623	Reactive groups: 0

Topological Properties
Globularity: 0.0800219	Sterimol/B1: 2.45789	Sterimol/B2: 3.13231	Sterimol/B3: 4.50614
Sterimol/B4: 8.99549	Sterimol/L: 17.6901

Surface and Volume Properties
Accessible surface: 635.829	Positive charged surface: 316.111	Negative charged surface: 315.685	Volume: 368.875
Hydrophobic surface: 522.485	Hydrophilic surface: 113.344

Pharmacophoric Properties
Hydrogen bond donors: 3	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.