MMsINC Database Search


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MMsINC code: MMs00476681

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H18FN3O/c23-17-12-10-16(11-13-17)22(27)26-20(14-15-6-2-1-3-7-15)21-24-18-8-4-5-9-19(18)25-21/h1-13,20H,14H2,(H,24,25)(H,26,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0686 kcal/mol

Physical Properties
Molecular Weight: 359.404 g/mol	logS: -5.67478	SlogP: 4.51127	Reactive groups: 0

Topological Properties
Globularity: 0.0914135	Sterimol/B1: 2.78336	Sterimol/B2: 3.69899	Sterimol/B3: 3.86696
Sterimol/B4: 10.4247	Sterimol/L: 15.27

Surface and Volume Properties
Accessible surface: 620.703	Positive charged surface: 322.566	Negative charged surface: 298.137	Volume: 343.75
Hydrophobic surface: 564.404	Hydrophilic surface: 56.299

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.