MMsINC Database Search


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MMsINC code: MMs01145604

Type: Neutral
Formula: C₂₃H₂₃FN₄O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CCN(C(=O)c1nccnc1)CCc1ccccc1

InChI:

InChI=1/C23H23FN4O2/c24-20-8-6-19(7-9-20)16-27-22(29)11-15-28(14-10-18-4-2-1-3-5-18)23(30)21-17-25-12-13-26-21/h1-9,12-13,17H,10-11,14-16H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.331 kcal/mol

Physical Properties
Molecular Weight: 406.461 g/mol	logS: -3.0084	SlogP: 3.27347	Reactive groups: 0

Topological Properties
Globularity: 0.0457196	Sterimol/B1: 2.92314	Sterimol/B2: 2.98283	Sterimol/B3: 4.22419
Sterimol/B4: 9.98169	Sterimol/L: 19.2685

Surface and Volume Properties
Accessible surface: 704.583	Positive charged surface: 447.366	Negative charged surface: 257.217	Volume: 389.5
Hydrophobic surface: 610.774	Hydrophilic surface: 93.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.