MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01139963

Type: Neutral
Formula: C₂₁H₂₉FN₄OS

SMILES:

s1nc(nc1N(C(C)C)CCC(=O)NC1CCCCC1)Cc1ccc(F)cc1

InChI:

InChI=1/C21H29FN4OS/c1-15(2)26(13-12-20(27)23-18-6-4-3-5-7-18)21-24-19(25-28-21)14-16-8-10-17(22)11-9-16/h8-11,15,18H,3-7,12-14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0747 kcal/mol

Physical Properties
Molecular Weight: 404.554 g/mol	logS: -5.36028	SlogP: 4.32177	Reactive groups: 0

Topological Properties
Globularity: 0.0775153	Sterimol/B1: 2.43089	Sterimol/B2: 3.76776	Sterimol/B3: 4.16181
Sterimol/B4: 11.6904	Sterimol/L: 16.6054

Surface and Volume Properties
Accessible surface: 703.063	Positive charged surface: 490.561	Negative charged surface: 212.502	Volume: 393.75
Hydrophobic surface: 593.468	Hydrophilic surface: 109.595

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.