MMsINC Database Search


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MMsINC code: MMs01144086

Type: Neutral
Formula: C₂₃H₂₄FN₃O₂

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)N1CC(OC(C1)C)C)-c1cc(ccc1)C

InChI:

InChI=1/C23H24FN3O2/c1-15-7-6-8-18(11-15)27-22(23(28)26-13-16(2)29-17(3)14-26)12-21(25-27)19-9-4-5-10-20(19)24/h4-12,16-17H,13-14H2,1-3H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.696 kcal/mol

Physical Properties
Molecular Weight: 393.462 g/mol	logS: -5.84183	SlogP: 4.23622	Reactive groups: 0

Topological Properties
Globularity: 0.122372	Sterimol/B1: 2.28793	Sterimol/B2: 2.54893	Sterimol/B3: 5.58625
Sterimol/B4: 12.1713	Sterimol/L: 15.8243

Surface and Volume Properties
Accessible surface: 668.304	Positive charged surface: 421.393	Negative charged surface: 246.911	Volume: 376.75
Hydrophobic surface: 581.711	Hydrophilic surface: 86.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.