MMsINC Database Search


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MMsINC code: MMs00515430

Type: Neutral
Formula: C₂₃H₁₈FN₃O₂

SMILES:

Fc1ccc(NC(=O)CCN2N=C(c3c(cccc3)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C23H18FN3O2/c24-17-10-12-18(13-11-17)25-21(28)14-15-27-23(29)20-9-5-4-8-19(20)22(26-27)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.996 kcal/mol

Physical Properties
Molecular Weight: 387.414 g/mol	logS: -6.02669	SlogP: 4.0627	Reactive groups: 0

Topological Properties
Globularity: 0.0338345	Sterimol/B1: 2.49312	Sterimol/B2: 2.99564	Sterimol/B3: 3.58975
Sterimol/B4: 9.74504	Sterimol/L: 19.0263

Surface and Volume Properties
Accessible surface: 653.964	Positive charged surface: 361.163	Negative charged surface: 292.801	Volume: 360.875
Hydrophobic surface: 570.472	Hydrophilic surface: 83.492

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.