MMsINC Database Search


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MMsINC code: MMs01137060

Type: Neutral
Formula: C₂₃H₂₃FN₄O

SMILES:

Fc1ccc(cc1)C(=O)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1

InChI:

InChI=1/C23H23FN4O/c1-3-27(2)22-19-15-28(23(29)17-9-11-18(24)12-10-17)14-13-20(19)25-21(26-22)16-7-5-4-6-8-16/h4-12H,3,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.828 kcal/mol

Physical Properties
Molecular Weight: 390.462 g/mol	logS: -5.97909	SlogP: 4.20367	Reactive groups: 0

Topological Properties
Globularity: 0.121945	Sterimol/B1: 2.20129	Sterimol/B2: 2.63156	Sterimol/B3: 6.06481
Sterimol/B4: 9.40419	Sterimol/L: 16.8606

Surface and Volume Properties
Accessible surface: 643.72	Positive charged surface: 400.443	Negative charged surface: 237.651	Volume: 377.75
Hydrophobic surface: 568.67	Hydrophilic surface: 75.05

Pharmacophoric Properties
Hydrogen bond donors: 0	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.