MMsINC Database Search


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MMsINC code: MMs01060111

Type: Neutral
Formula: C₂₅H₂₂ClFN₂O

SMILES:

Clc1cc(ccc1NC(=O)c1cc2c(n(Cc3ccc(F)cc3)c(C)c2C)cc1)C

InChI:

InChI=1/C25H22ClFN2O/c1-15-4-10-23(22(26)12-15)28-25(30)19-7-11-24-21(13-19)16(2)17(3)29(24)14-18-5-8-20(27)9-6-18/h4-13H,14H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.761 kcal/mol

Physical Properties
Molecular Weight: 420.915 g/mol	logS: -7.28373	SlogP: 6.92606	Reactive groups: 0

Topological Properties
Globularity: 0.0527494	Sterimol/B1: 3.51828	Sterimol/B2: 5.05166	Sterimol/B3: 5.49862
Sterimol/B4: 6.22518	Sterimol/L: 19.3166

Surface and Volume Properties
Accessible surface: 690.134	Positive charged surface: 343.504	Negative charged surface: 341.233	Volume: 399.5
Hydrophobic surface: 644.69	Hydrophilic surface: 45.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.