MMsINC Database Search


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MMsINC code: MMs01060090

Type: Neutral
Formula: C₂₅H₂₂ClFN₂O

SMILES:

Clc1cc(ccc1)CNC(=O)c1cc2c(n(Cc3ccc(F)cc3)c(C)c2C)cc1

InChI:

InChI=1/C25H22ClFN2O/c1-16-17(2)29(15-18-6-9-22(27)10-7-18)24-11-8-20(13-23(16)24)25(30)28-14-19-4-3-5-21(26)12-19/h3-13H,14-15H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.295 kcal/mol

Physical Properties
Molecular Weight: 420.915 g/mol	logS: -6.75385	SlogP: 6.56174	Reactive groups: 0

Topological Properties
Globularity: 0.0608661	Sterimol/B1: 2.27833	Sterimol/B2: 2.87342	Sterimol/B3: 5.63951
Sterimol/B4: 9.78084	Sterimol/L: 18.1022

Surface and Volume Properties
Accessible surface: 706.708	Positive charged surface: 352.55	Negative charged surface: 348.352	Volume: 402.25
Hydrophobic surface: 644.437	Hydrophilic surface: 62.271

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.