MMsINC Database Search


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

MMsINC code: MMs01153838

Type: Neutral
Formula: C₁₉H₂₇N₃O₂S

SMILES:

s1c2n(CC)c(cc2cc1)C(=O)N1CC(N(CC1)C(=O)C(C)(C)C)C

InChI:

InChI=1/C19H27N3O2S/c1-6-21-15(11-14-7-10-25-17(14)21)16(23)20-8-9-22(13(2)12-20)18(24)19(3,4)5/h7,10-11,13H,6,8-9,12H2,1-5H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.699 kcal/mol

Physical Properties
Molecular Weight: 361.51 g/mol	logS: -3.66261	SlogP: 3.7081	Reactive groups: 0

Topological Properties
Globularity: 0.104156	Sterimol/B1: 2.13818	Sterimol/B2: 3.56779	Sterimol/B3: 5.57968
Sterimol/B4: 7.30674	Sterimol/L: 15.6174

Surface and Volume Properties
Accessible surface: 603.818	Positive charged surface: 374.627	Negative charged surface: 223.528	Volume: 351.25
Hydrophobic surface: 474.436	Hydrophilic surface: 129.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.