MMsINC Database Search


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MMsINC code: MMs01142197

Type: Neutral
Formula: C₁₉H₂₅FN₄OS

SMILES:

s1nc(nc1N1CC(CCC1)C(=O)NCCCC)Cc1ccc(F)cc1

InChI:

InChI=1/C19H25FN4OS/c1-2-3-10-21-18(25)15-5-4-11-24(13-15)19-22-17(23-26-19)12-14-6-8-16(20)9-7-14/h6-9,15H,2-5,10-13H2,1H3,(H,21,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0531 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -4.70586	SlogP: 3.40067	Reactive groups: 0

Topological Properties
Globularity: 0.043642	Sterimol/B1: 2.3369	Sterimol/B2: 3.89171	Sterimol/B3: 4.00433
Sterimol/B4: 8.23537	Sterimol/L: 19.8442

Surface and Volume Properties
Accessible surface: 668.825	Positive charged surface: 480.865	Negative charged surface: 187.959	Volume: 358.75
Hydrophobic surface: 563.351	Hydrophilic surface: 105.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.