MMsINC Database Search


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MMsINC code: MMs00927796

Type: Neutral
Formula: C₂₄H₂₂FN₃

SMILES:

Fc1ccccc1Nc1nc(nc2c1cccc2)-c1ccc(cc1)CCCC

InChI:

InChI=1/C24H22FN3/c1-2-3-8-17-13-15-18(16-14-17)23-26-21-11-6-4-9-19(21)24(28-23)27-22-12-7-5-10-20(22)25/h4-7,9-16H,2-3,8H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1696 kcal/mol

Physical Properties
Molecular Weight: 371.459 g/mol	logS: -9.06622	SlogP: 6.52207	Reactive groups: 0

Topological Properties
Globularity: 0.0312959	Sterimol/B1: 2.05533	Sterimol/B2: 4.52201	Sterimol/B3: 6.66186
Sterimol/B4: 7.10039	Sterimol/L: 18.1226

Surface and Volume Properties
Accessible surface: 660.266	Positive charged surface: 379.212	Negative charged surface: 269.915	Volume: 370
Hydrophobic surface: 598.002	Hydrophilic surface: 62.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.