MMsINC Database Search


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MMsINC code: MMs01153086

Type: Neutral
Formula: C₂₅H₂₀FN₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)N1CCc2c(C1)cccc2)-c1ccccc1

InChI:

InChI=1/C25H20FN3O/c26-22-13-7-6-12-21(22)23-16-24(29(27-23)20-10-2-1-3-11-20)25(30)28-15-14-18-8-4-5-9-19(18)17-28/h1-13,16H,14-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.206 kcal/mol

Physical Properties
Molecular Weight: 397.453 g/mol	logS: -6.37378	SlogP: 5.14327	Reactive groups: 0

Topological Properties
Globularity: 0.0598656	Sterimol/B1: 2.35348	Sterimol/B2: 3.2388	Sterimol/B3: 3.55965
Sterimol/B4: 11.8062	Sterimol/L: 15.6683

Surface and Volume Properties
Accessible surface: 646.418	Positive charged surface: 381.39	Negative charged surface: 265.028	Volume: 377.25
Hydrophobic surface: 606.393	Hydrophilic surface: 40.025

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.