MMsINC Database Search


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MMsINC code: MMs01207642

Type: Neutral
Formula: C₂₁H₂₀FN₃O

SMILES:

Fc1cc(-n2ncc(C(=O)N3CCCCC3)c2-c2ccccc2)ccc1

InChI:

InChI=1/C21H20FN3O/c22-17-10-7-11-18(14-17)25-20(16-8-3-1-4-9-16)19(15-23-25)21(26)24-12-5-2-6-13-24/h1,3-4,7-11,14-15H,2,5-6,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4715 kcal/mol

Physical Properties
Molecular Weight: 349.409 g/mol	logS: -5.02324	SlogP: 4.3045	Reactive groups: 0

Topological Properties
Globularity: 0.0956147	Sterimol/B1: 2.53184	Sterimol/B2: 3.7547	Sterimol/B3: 3.83983
Sterimol/B4: 8.29051	Sterimol/L: 15.1806

Surface and Volume Properties
Accessible surface: 574.542	Positive charged surface: 349.219	Negative charged surface: 225.323	Volume: 336.5
Hydrophobic surface: 530.479	Hydrophilic surface: 44.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.