MMsINC Database Search


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

MMsINC code: MMs03120893

Type: Neutral
Formula: C₁₉H₂₅N₃O₃S

SMILES:

s1ccnc1NC(=O)CN(C(=O)Cc1ccc(OC)cc1)CCCCC

InChI:

InChI=1/C19H25N3O3S/c1-3-4-5-11-22(14-17(23)21-19-20-10-12-26-19)18(24)13-15-6-8-16(25-2)9-7-15/h6-10,12H,3-5,11,13-14H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2336 kcal/mol

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -4.56409	SlogP: 3.35167	Reactive groups: 0

Topological Properties
Globularity: 0.0825851	Sterimol/B1: 2.3952	Sterimol/B2: 3.16081	Sterimol/B3: 4.06412
Sterimol/B4: 13.4667	Sterimol/L: 17.5263

Surface and Volume Properties
Accessible surface: 683.414	Positive charged surface: 472.837	Negative charged surface: 210.577	Volume: 366.75
Hydrophobic surface: 556.195	Hydrophilic surface: 127.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.