MMsINC Database Search


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MMsINC code: MMs00781631

Type: Neutral
Formula: C₂₄H₁₈FN₃O

SMILES:

Fc1ccc(cc1)COc1cc(ccc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.788 kcal/mol

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

Topological Properties
Globularity: 0.0600956	Sterimol/B1: 2.03989	Sterimol/B2: 3.94267	Sterimol/B3: 4.21239
Sterimol/B4: 11.1382	Sterimol/L: 18.2357

Surface and Volume Properties
Accessible surface: 672.695	Positive charged surface: 369.687	Negative charged surface: 303.008	Volume: 367.625
Hydrophobic surface: 565.009	Hydrophilic surface: 107.686

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.