MMsINC Database Search


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MMsINC code: MMs01948167

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1c2c(CN(Cc3ccncc3)C2=O)ccc1

InChI:

InChI=1/C22H18FN3O2/c23-18-6-4-15(5-7-18)12-25-21(27)19-3-1-2-17-14-26(22(28)20(17)19)13-16-8-10-24-11-9-16/h1-11H,12-14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1202 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -4.26619	SlogP: 4.1059	Reactive groups: 0

Topological Properties
Globularity: 0.0606235	Sterimol/B1: 2.35	Sterimol/B2: 2.95402	Sterimol/B3: 4.67184
Sterimol/B4: 8.78336	Sterimol/L: 18.9751

Surface and Volume Properties
Accessible surface: 644.342	Positive charged surface: 409.542	Negative charged surface: 234.8	Volume: 350.625
Hydrophobic surface: 556.355	Hydrophilic surface: 87.987

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.