MMsINC Database Search


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MMsINC code: MMs03153936

Type: Neutral
Formula: C₂₃H₂₀FN₃

SMILES:

Fc1ccccc1CNc1ncc(n1C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H20FN3/c1-27-22(16-26-23(27)25-15-20-9-5-6-10-21(20)24)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1277 kcal/mol

Physical Properties
Molecular Weight: 357.432 g/mol	logS: -7.16575	SlogP: 6.1309	Reactive groups: 0

Topological Properties
Globularity: 0.0222907	Sterimol/B1: 2.90936	Sterimol/B2: 3.61365	Sterimol/B3: 3.79777
Sterimol/B4: 5.98426	Sterimol/L: 21.4648

Surface and Volume Properties
Accessible surface: 640.628	Positive charged surface: 367.724	Negative charged surface: 262.69	Volume: 357.875
Hydrophobic surface: 602.277	Hydrophilic surface: 38.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.