MMsINC Database Search


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MMsINC code: MMs00508807

Type: Neutral
Formula: C₂₄H₁₈FN₃O

SMILES:

Fc1ccc(cc1)-c1[nH]nc2c1C(N(C2=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H18FN3O/c1-15-7-9-17(10-8-15)23-20-21(16-11-13-18(25)14-12-16)26-27-22(20)24(29)28(23)19-5-3-2-4-6-19/h2-14,23H,1H3,(H,26,27)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.973 kcal/mol

Physical Properties
Molecular Weight: 383.426 g/mol	logS: -6.89222	SlogP: 5.36952	Reactive groups: 0

Topological Properties
Globularity: 0.177893	Sterimol/B1: 2.04723	Sterimol/B2: 2.85715	Sterimol/B3: 5.79624
Sterimol/B4: 10.0054	Sterimol/L: 15.6345

Surface and Volume Properties
Accessible surface: 615.36	Positive charged surface: 329.471	Negative charged surface: 285.889	Volume: 362.625
Hydrophobic surface: 512.535	Hydrophilic surface: 102.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.