MMsINC Database Search


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MMsINC code: MMs02965749

Type: Neutral
Formula: C₂₃H₁₈FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)c1ccc(cc1)CN1C(=O)c2c(NC1=O)cccc2

InChI:

InChI=1/C23H18FN3O3/c24-18-11-7-15(8-12-18)13-25-21(28)17-9-5-16(6-10-17)14-27-22(29)19-3-1-2-4-20(19)26-23(27)30/h1-12H,13-14H2,(H,25,28)(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1065 kcal/mol

Physical Properties
Molecular Weight: 403.413 g/mol	logS: -5.80882	SlogP: 4.4764	Reactive groups: 0

Topological Properties
Globularity: 0.0683074	Sterimol/B1: 2.53305	Sterimol/B2: 3.71199	Sterimol/B3: 4.1401
Sterimol/B4: 8.22154	Sterimol/L: 17.9026

Surface and Volume Properties
Accessible surface: 668.257	Positive charged surface: 361.587	Negative charged surface: 306.67	Volume: 366.75
Hydrophobic surface: 533.729	Hydrophilic surface: 134.528

Pharmacophoric Properties
Hydrogen bond donors: 2	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.