MMsINC Database Search


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MMsINC code: MMs00152805

Type: Neutral
Formula: C₂₄H₁₈FN₃O

SMILES:

Fc1ccccc1C1N(C(=O)c2[nH]nc(c12)-c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C24H18FN3O/c1-15-11-13-16(14-12-15)21-20-22(27-26-21)24(29)28(17-7-3-2-4-8-17)23(20)18-9-5-6-10-19(18)25/h2-14,23H,1H3,(H,26,27)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.769 kcal/mol

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

Topological Properties
Globularity: 0.127819	Sterimol/B1: 2.96089	Sterimol/B2: 4.17547	Sterimol/B3: 5.96374
Sterimol/B4: 6.97522	Sterimol/L: 16.7386

Surface and Volume Properties
Accessible surface: 609.603	Positive charged surface: 336.625	Negative charged surface: 272.977	Volume: 362
Hydrophobic surface: 511.135	Hydrophilic surface: 98.468

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.