MMsINC Database Search


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MMsINC code: MMs02614569

Type: Neutral
Formula: C₂₅H₂₀FN₃

SMILES:

Fc1ccccc1-c1nc(nc(N2CCc3c(C2)cccc3)c1)-c1ccccc1

InChI:

InChI=1/C25H20FN3/c26-22-13-7-6-12-21(22)23-16-24(28-25(27-23)19-9-2-1-3-10-19)29-15-14-18-8-4-5-11-20(18)17-29/h1-13,16H,14-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.558 kcal/mol

Physical Properties
Molecular Weight: 381.454 g/mol	logS: -7.854	SlogP: 5.77877	Reactive groups: 0

Topological Properties
Globularity: 0.0299817	Sterimol/B1: 2.47253	Sterimol/B2: 2.67083	Sterimol/B3: 4.02324
Sterimol/B4: 12.0345	Sterimol/L: 16.3042

Surface and Volume Properties
Accessible surface: 643.722	Positive charged surface: 355.592	Negative charged surface: 278.691	Volume: 371.5
Hydrophobic surface: 609.154	Hydrophilic surface: 34.568

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.