MMsINC Database Search


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MMsINC code: MMs00886333

Type: Neutral
Formula: C₂₁H₂₄FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCCc1nc2c(n1CC(C)C)cccc2

InChI:

InChI=1/C21H24FN3O/c1-15(2)14-25-19-7-4-3-6-18(19)24-20(25)8-5-13-23-21(26)16-9-11-17(22)12-10-16/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6657 kcal/mol

Physical Properties
Molecular Weight: 353.441 g/mol	logS: -4.73341	SlogP: 4.46037	Reactive groups: 0

Topological Properties
Globularity: 0.105477	Sterimol/B1: 2.04059	Sterimol/B2: 3.20538	Sterimol/B3: 5.41824
Sterimol/B4: 8.51588	Sterimol/L: 18.4238

Surface and Volume Properties
Accessible surface: 635.968	Positive charged surface: 382.773	Negative charged surface: 253.195	Volume: 352.375
Hydrophobic surface: 533.848	Hydrophilic surface: 102.12

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.