MMsINC Database Search


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MMsINC code: MMs00767868

Type: Tautomer
Formula: C₂₅H₂₃FN₄

SMILES:

Fc1ccccc1-c1nc(N2CCN(CC2)Cc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C25H23FN4/c26-22-12-6-4-10-20(22)24-27-23-13-7-5-11-21(23)25(28-24)30-16-14-29(15-17-30)18-19-8-2-1-3-9-19/h1-13H,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.279 kcal/mol

Physical Properties
Molecular Weight: 398.485 g/mol	logS: -7.16836	SlogP: 5.0245	Reactive groups: 0

Topological Properties
Globularity: 0.0825049	Sterimol/B1: 2.85717	Sterimol/B2: 5.36135	Sterimol/B3: 5.86001
Sterimol/B4: 8.56215	Sterimol/L: 16.454

Surface and Volume Properties
Accessible surface: 676.387	Positive charged surface: 423.245	Negative charged surface: 243.52	Volume: 390.5
Hydrophobic surface: 635.903	Hydrophilic surface: 40.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00767867
CHEMBRIDGE-ZINC04310897