MMsINC Database Search


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MMsINC code: MMs01065957

Type: Neutral
Formula: C₂₃H₁₉FN₄O

SMILES:

Fc1ccc(-n2nc(C)c(C(=O)N3CCc4c3cccc4)c2-n2cccc2)cc1

InChI:

InChI=1/C23H19FN4O/c1-16-21(23(29)27-15-12-17-6-2-3-7-20(17)27)22(26-13-4-5-14-26)28(25-16)19-10-8-18(24)9-11-19/h2-11,13-14H,12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.096 kcal/mol

Physical Properties
Molecular Weight: 386.43 g/mol	logS: -4.66738	SlogP: 4.31339	Reactive groups: 0

Topological Properties
Globularity: 0.241887	Sterimol/B1: 2.36669	Sterimol/B2: 3.56428	Sterimol/B3: 6.90333
Sterimol/B4: 9.23993	Sterimol/L: 15.2747

Surface and Volume Properties
Accessible surface: 601.29	Positive charged surface: 327.873	Negative charged surface: 273.417	Volume: 363.25
Hydrophobic surface: 546.418	Hydrophilic surface: 54.872

Pharmacophoric Properties
Hydrogen bond donors: 0	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.