MMsINC Database Search


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MMsINC code: MMs00960134

Type: Neutral
Formula: C₂₃H₂₁FN₄O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)Nc1c(n(nc1C)Cc1ccccc1C)C

InChI:

InChI=1/C23H21FN4O2/c1-14-6-4-5-7-18(14)13-28-16(3)22(15(2)26-28)25-23(29)20-12-21(30-27-20)17-8-10-19(24)11-9-17/h4-12H,13H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.11 kcal/mol

Physical Properties
Molecular Weight: 404.445 g/mol	logS: -6.04295	SlogP: 5.16946	Reactive groups: 0

Topological Properties
Globularity: 0.040854	Sterimol/B1: 3.31995	Sterimol/B2: 3.33348	Sterimol/B3: 3.80482
Sterimol/B4: 6.80993	Sterimol/L: 21.0676

Surface and Volume Properties
Accessible surface: 681.566	Positive charged surface: 366.092	Negative charged surface: 315.474	Volume: 382.375
Hydrophobic surface: 593.341	Hydrophilic surface: 88.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.