MMsINC Database Search


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MMsINC code: MMs01234648

Type: Neutral
Formula: C₂₃H₂₀FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NC(C)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C23H20FN3O/c1-16(25-23(28)18-11-13-19(24)14-12-18)22-26-20-9-5-6-10-21(20)27(22)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,25,28)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.724 kcal/mol

Physical Properties
Molecular Weight: 373.431 g/mol	logS: -5.83453	SlogP: 5.0766	Reactive groups: 0

Topological Properties
Globularity: 0.191606	Sterimol/B1: 2.1184	Sterimol/B2: 4.28783	Sterimol/B3: 6.87707
Sterimol/B4: 7.67394	Sterimol/L: 15.9764

Surface and Volume Properties
Accessible surface: 623.25	Positive charged surface: 327.805	Negative charged surface: 295.444	Volume: 362.875
Hydrophobic surface: 554.179	Hydrophilic surface: 69.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.