MMsINC Database Search


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MMsINC code: MMs01175386

Type: Neutral
Formula: C₂₃H₂₆FN₃O

SMILES:

Fc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NC(C(C)C)C

InChI:

InChI=1/C23H26FN3O/c1-14(2)17(5)25-23(28)22-13-20(18-8-6-7-9-19(18)24)26-27(22)21-11-10-15(3)12-16(21)4/h6-14,17H,1-5H3,(H,25,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7774 kcal/mol

Physical Properties
Molecular Weight: 379.479 g/mol	logS: -6.22035	SlogP: 5.06954	Reactive groups: 0

Topological Properties
Globularity: 0.0850418	Sterimol/B1: 1.969	Sterimol/B2: 3.21778	Sterimol/B3: 4.5893
Sterimol/B4: 13.7394	Sterimol/L: 15.8756

Surface and Volume Properties
Accessible surface: 673.613	Positive charged surface: 401.759	Negative charged surface: 271.855	Volume: 382.375
Hydrophobic surface: 584.831	Hydrophilic surface: 88.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.