MMsINC Database Search


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MMsINC code: MMs01060094

Type: Neutral
Formula: C₂₅H₂₂ClFN₂O

SMILES:

Clc1ccc(cc1)CNC(=O)c1cc2c(n(Cc3ccc(F)cc3)c(C)c2C)cc1

InChI:

InChI=1/C25H22ClFN2O/c1-16-17(2)29(15-19-5-10-22(27)11-6-19)24-12-7-20(13-23(16)24)25(30)28-14-18-3-8-21(26)9-4-18/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)=76.7152 kcal/mol

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

Topological Properties
Globularity: 0.0582459	Sterimol/B1: 2.27648	Sterimol/B2: 2.88659	Sterimol/B3: 4.57372
Sterimol/B4: 9.78917	Sterimol/L: 18.7292

Surface and Volume Properties
Accessible surface: 706.982	Positive charged surface: 352.6	Negative charged surface: 348.576	Volume: 402.5
Hydrophobic surface: 644.712	Hydrophilic surface: 62.27

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.