MMsINC Database Search


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MMsINC code: MMs01133066

Type: Neutral
Formula: C₂₂H₂₃FN₄O₂

SMILES:

Fc1ccccc1-c1nn(C)c(c1)C(=O)N1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C22H23FN4O2/c1-25-21(15-20(24-25)18-5-3-4-6-19(18)23)22(28)27-13-11-26(12-14-27)16-7-9-17(29-2)10-8-16/h3-10,15H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.339 kcal/mol

Physical Properties
Molecular Weight: 394.45 g/mol	logS: -4.51912	SlogP: 3.5564	Reactive groups: 0

Topological Properties
Globularity: 0.0511501	Sterimol/B1: 2.16486	Sterimol/B2: 2.4077	Sterimol/B3: 5.39275
Sterimol/B4: 9.14329	Sterimol/L: 19.668

Surface and Volume Properties
Accessible surface: 660.565	Positive charged surface: 457.678	Negative charged surface: 202.887	Volume: 370.25
Hydrophobic surface: 587.513	Hydrophilic surface: 73.052

Pharmacophoric Properties
Hydrogen bond donors: 0	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.