MMsINC Database Search


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MMsINC code: MMs00948321

Type: Neutral
Formula: C₂₃H₁₇ClFN₃O₂

SMILES:

Clc1cc(F)ccc1NC(=O)c1c2c(cccc2)c(nc1)Nc1ccccc1OC

InChI:

InChI=1/C23H17ClFN3O2/c1-30-21-9-5-4-8-20(21)27-22-16-7-3-2-6-15(16)17(13-26-22)23(29)28-19-11-10-14(25)12-18(19)24/h2-13H,1H3,(H,26,27)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.578 kcal/mol

Physical Properties
Molecular Weight: 421.859 g/mol	logS: -6.98584	SlogP: 6.0318	Reactive groups: 0

Topological Properties
Globularity: 0.0194394	Sterimol/B1: 2.3198	Sterimol/B2: 3.96148	Sterimol/B3: 5.78181
Sterimol/B4: 6.27919	Sterimol/L: 19.277

Surface and Volume Properties
Accessible surface: 667.204	Positive charged surface: 363.481	Negative charged surface: 292.557	Volume: 375.375
Hydrophobic surface: 620.144	Hydrophilic surface: 47.06

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.