MMsINC Database Search


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MMsINC code: MMs01169780

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

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

InChI:

InChI=1/C21H22FN3O/c1-4-11-23-21(26)20-13-18(16-7-5-6-8-17(16)22)24-25(20)19-10-9-14(2)12-15(19)3/h5-10,12-13H,4,11H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.376 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -5.69137	SlogP: 4.43504	Reactive groups: 0

Topological Properties
Globularity: 0.0485802	Sterimol/B1: 2.56487	Sterimol/B2: 3.61174	Sterimol/B3: 3.7965
Sterimol/B4: 8.36364	Sterimol/L: 17.3346

Surface and Volume Properties
Accessible surface: 608.601	Positive charged surface: 359.612	Negative charged surface: 248.989	Volume: 348.5
Hydrophobic surface: 533.297	Hydrophilic surface: 75.304

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.