MMsINC Database Search


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MMsINC code: MMs01248485

Type: Neutral
Formula: C₂₄H₂₂FN₃O

SMILES:

Fc1ccccc1Cn1c2c(nc1C(NC(=O)c1ccccc1)(C)C)cccc2

InChI:

InChI=1/C24H22FN3O/c1-24(2,27-22(29)17-10-4-3-5-11-17)23-26-20-14-8-9-15-21(20)28(23)16-18-12-6-7-13-19(18)25/h3-15H,16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.46 kcal/mol

Physical Properties
Molecular Weight: 387.458 g/mol	logS: -6.16174	SlogP: 5.4667	Reactive groups: 0

Topological Properties
Globularity: 0.0958121	Sterimol/B1: 2.06286	Sterimol/B2: 5.16183	Sterimol/B3: 6.24397
Sterimol/B4: 7.57719	Sterimol/L: 16.1502

Surface and Volume Properties
Accessible surface: 630.107	Positive charged surface: 356.205	Negative charged surface: 273.902	Volume: 374
Hydrophobic surface: 561.069	Hydrophilic surface: 69.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.