MMsINC Database Search


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MMsINC code: MMs01148646

Type: Neutral
Formula: C₂₃H₂₄FN₃O₂

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NC1CCCCC1)-c1ccc(OC)cc1

InChI:

InChI=1/C23H24FN3O2/c1-29-18-13-11-17(12-14-18)27-22(23(28)25-16-7-3-2-4-8-16)15-21(26-27)19-9-5-6-10-20(19)24/h5-6,9-16H,2-4,7-8H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0252 kcal/mol

Physical Properties
Molecular Weight: 393.462 g/mol	logS: -6.04952	SlogP: 4.7495	Reactive groups: 0

Topological Properties
Globularity: 0.059773	Sterimol/B1: 2.55402	Sterimol/B2: 3.46882	Sterimol/B3: 3.82527
Sterimol/B4: 14.2083	Sterimol/L: 16.761

Surface and Volume Properties
Accessible surface: 678.805	Positive charged surface: 451.246	Negative charged surface: 227.559	Volume: 378.625
Hydrophobic surface: 629.126	Hydrophilic surface: 49.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.