MMsINC Database Search


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MMsINC code: MMs03074588

Type: Neutral
Formula: C₂₂H₂₀FN₃O

SMILES:

Fc1cc(ccc1)C(=O)NCCn1c2c(c3c1nc(cc3C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1094 kcal/mol

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

Topological Properties
Globularity: 0.0529714	Sterimol/B1: 3.4514	Sterimol/B2: 4.55126	Sterimol/B3: 5.78953
Sterimol/B4: 6.97937	Sterimol/L: 17.8583

Surface and Volume Properties
Accessible surface: 642.872	Positive charged surface: 359.613	Negative charged surface: 271.337	Volume: 349.625
Hydrophobic surface: 596.867	Hydrophilic surface: 46.005

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.