MMsINC Database Search


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MMsINC code: MMs01157841

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C25H22FN3O/c1-16-5-12-21(13-6-16)27-25(30)24-15-22(19-8-10-20(26)11-9-19)28-29(24)23-14-17(2)4-7-18(23)3/h4-15H,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.066 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -7.46017	SlogP: 5.85596	Reactive groups: 0

Topological Properties
Globularity: 0.090499	Sterimol/B1: 2.56155	Sterimol/B2: 4.29536	Sterimol/B3: 5.12492
Sterimol/B4: 8.57787	Sterimol/L: 19.0037

Surface and Volume Properties
Accessible surface: 675.138	Positive charged surface: 363.23	Negative charged surface: 311.909	Volume: 390.625
Hydrophobic surface: 634.099	Hydrophilic surface: 41.039

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.