MMsINC Database Search


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MMsINC code: MMs00228360

Type: Neutral
Formula: C₂₄H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C1N(C(=O)c2n[nH]c(c12)-c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C24H18FN3O/c1-15-7-9-16(10-8-15)21-20-22(27-26-21)24(29)28(19-5-3-2-4-6-19)23(20)17-11-13-18(25)14-12-17/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)=134.49 kcal/mol

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

Topological Properties
Globularity: 0.128578	Sterimol/B1: 3.03281	Sterimol/B2: 4.39991	Sterimol/B3: 5.86452
Sterimol/B4: 6.72909	Sterimol/L: 16.5449

Surface and Volume Properties
Accessible surface: 612.012	Positive charged surface: 330.294	Negative charged surface: 281.718	Volume: 363
Hydrophobic surface: 509.635	Hydrophilic surface: 102.377

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.