MMsINC Database Search


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MMsINC code: MMs01060156

Type: Neutral
Formula: C₂₅H₂₂ClFN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCc2ccc(F)cc2)c(C)c1C

InChI:

InChI=1/C25H22ClFN2O/c1-16-17(2)29(15-19-3-8-21(26)9-4-19)24-12-7-20(13-23(16)24)25(30)28-14-18-5-10-22(27)11-6-18/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)=76.7617 kcal/mol

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

Topological Properties
Globularity: 0.0593395	Sterimol/B1: 2.28523	Sterimol/B2: 3.58811	Sterimol/B3: 4.63252
Sterimol/B4: 10.6098	Sterimol/L: 17.9298

Surface and Volume Properties
Accessible surface: 705.183	Positive charged surface: 352.43	Negative charged surface: 346.947	Volume: 401.75
Hydrophobic surface: 642.913	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.