MMsINC Database Search


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MMsINC code: MMs01009102

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1cc(NC(=O)c2c3c(CN(Cc4cccnc4)C3=O)ccc2)ccc1C

InChI:

InChI=1/C22H18FN3O2/c1-14-7-8-17(10-19(14)23)25-21(27)18-6-2-5-16-13-26(22(28)20(16)18)12-15-4-3-9-24-11-15/h2-11H,12-13H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.4 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -4.48262	SlogP: 4.47022	Reactive groups: 0

Topological Properties
Globularity: 0.0452662	Sterimol/B1: 3.06333	Sterimol/B2: 3.58186	Sterimol/B3: 3.96898
Sterimol/B4: 8.71627	Sterimol/L: 17.6698

Surface and Volume Properties
Accessible surface: 631.93	Positive charged surface: 401.901	Negative charged surface: 230.029	Volume: 350.25
Hydrophobic surface: 552.332	Hydrophilic surface: 79.598

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.