MMsINC Database Search


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MMsINC code: MMs01157181

Type: Neutral
Formula: C₂₃H₂₆FN₃O

SMILES:

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

InChI:

InChI=1/C23H26FN3O/c1-15(2)11-12-25-23(28)22-14-20(18-7-5-6-8-19(18)24)26-27(22)21-10-9-16(3)13-17(21)4/h5-10,13-15H,11-12H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3552 kcal/mol

Physical Properties
Molecular Weight: 379.479 g/mol	logS: -6.72181	SlogP: 5.07114	Reactive groups: 0

Topological Properties
Globularity: 0.0542228	Sterimol/B1: 2.40141	Sterimol/B2: 3.28046	Sterimol/B3: 4.73282
Sterimol/B4: 8.85132	Sterimol/L: 18.7408

Surface and Volume Properties
Accessible surface: 649.58	Positive charged surface: 395.735	Negative charged surface: 253.845	Volume: 380.75
Hydrophobic surface: 562.712	Hydrophilic surface: 86.868

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.