MMsINC Database Search


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MMsINC code: MMs03500362

Type: Neutral
Formula: C₂₄H₁₈FN₃O

SMILES:

Fc1cc(ccc1)COc1ccccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C24H18FN3O/c1-16-9-10-21-22(11-16)28-24(27-21)19(14-26)13-18-6-2-3-8-23(18)29-15-17-5-4-7-20(25)12-17/h2-13H,15H2,1H3,(H,27,28)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.938 kcal/mol

Physical Properties
Molecular Weight: 383.426 g/mol	logS: -6.85782	SlogP: 5.92	Reactive groups: 0

Topological Properties
Globularity: 0.0487556	Sterimol/B1: 3.67463	Sterimol/B2: 3.97054	Sterimol/B3: 5.90571
Sterimol/B4: 8.09604	Sterimol/L: 16.0113

Surface and Volume Properties
Accessible surface: 684.038	Positive charged surface: 369.317	Negative charged surface: 314.721	Volume: 369.75
Hydrophobic surface: 587.793	Hydrophilic surface: 96.245

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.