MMsINC Database Search


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MMsINC code: MMs00975733

Type: Neutral
Formula: C₂₄H₁₈FN₃O

SMILES:

Fc1cc2c3n(nc(c3cnc2cc1)-c1ccc(OCC)cc1)-c1ccccc1

InChI:

InChI=1/C24H18FN3O/c1-2-29-19-11-8-16(9-12-19)23-21-15-26-22-13-10-17(25)14-20(22)24(21)28(27-23)18-6-4-3-5-7-18/h3-15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.157 kcal/mol

Physical Properties
Molecular Weight: 383.426 g/mol	logS: -7.04176	SlogP: 5.7785	Reactive groups: 0

Topological Properties
Globularity: 0.0266941	Sterimol/B1: 3.13489	Sterimol/B2: 3.26788	Sterimol/B3: 5.74342
Sterimol/B4: 6.43813	Sterimol/L: 18.0891

Surface and Volume Properties
Accessible surface: 639.076	Positive charged surface: 363.358	Negative charged surface: 266.156	Volume: 363.25
Hydrophobic surface: 570.983	Hydrophilic surface: 68.093

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

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Ions/Tautomers related molecules: no related molecules available.