MMsINC Database Search


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MMsINC code: MMs03074581

Type: Neutral
Formula: C₂₂H₂₀FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCn1c2c(c3c1nc(cc3C)C)cccc2

InChI:

InChI=1/C22H20FN3O/c1-14-13-15(2)25-21-20(14)18-5-3-4-6-19(18)26(21)12-11-24-22(27)16-7-9-17(23)10-8-16/h3-10,13H,11-12H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0343 kcal/mol

Physical Properties
Molecular Weight: 361.42 g/mol	logS: -6.88971	SlogP: 4.64184	Reactive groups: 0

Topological Properties
Globularity: 0.0514873	Sterimol/B1: 3.4363	Sterimol/B2: 4.29947	Sterimol/B3: 5.78861
Sterimol/B4: 6.98062	Sterimol/L: 18.1269

Surface and Volume Properties
Accessible surface: 643.834	Positive charged surface: 361.536	Negative charged surface: 270.375	Volume: 350.5
Hydrophobic surface: 597.828	Hydrophilic surface: 46.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.