MMsINC Database Search


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MMsINC code: MMs00068875

Type: Neutral
Formula: C₂₁H₁₇FN₂O

SMILES:

Fc1cc(ccc1)C1Nc2c(cccc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C21H17FN2O/c22-17-10-6-9-16(13-17)20-23-19-12-5-4-11-18(19)21(25)24(20)14-15-7-2-1-3-8-15/h1-13,20,23H,14H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7616 kcal/mol

Physical Properties
Molecular Weight: 332.378 g/mol	logS: -5.08183	SlogP: 4.9543	Reactive groups: 0

Topological Properties
Globularity: 0.212324	Sterimol/B1: 3.14059	Sterimol/B2: 4.71172	Sterimol/B3: 5.13819
Sterimol/B4: 5.87942	Sterimol/L: 13.7811

Surface and Volume Properties
Accessible surface: 556.039	Positive charged surface: 299.34	Negative charged surface: 256.699	Volume: 319.875
Hydrophobic surface: 511.929	Hydrophilic surface: 44.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.