MMsINC Database Search


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MMsINC code: MMs00864021

Type: Neutral
Formula: C₂₃H₁₆FN₃O

SMILES:

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

InChI:

InChI=1/C23H16FN3O/c24-18-14-8-7-13-17(18)22-19-20(15-9-3-1-4-10-15)25-26-21(19)23(28)27(22)16-11-5-2-6-12-16/h1-14,22H,(H,25,26)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.313 kcal/mol

Physical Properties
Molecular Weight: 369.399 g/mol	logS: -6.4183	SlogP: 5.0611	Reactive groups: 0

Topological Properties
Globularity: 0.152733	Sterimol/B1: 3.1765	Sterimol/B2: 4.7037	Sterimol/B3: 5.95675
Sterimol/B4: 6.45933	Sterimol/L: 15.5545

Surface and Volume Properties
Accessible surface: 585.557	Positive charged surface: 311.314	Negative charged surface: 274.243	Volume: 345.25
Hydrophobic surface: 488.3	Hydrophilic surface: 97.257

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.