MMsINC Database Search


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

MMsINC code: MMs01209905

Type: Neutral
Formula: C₁₉H₂₉N₃O₂S

SMILES:

S1C(CC)C(=O)N(CCN(C(=O)NCCC)C)C1c1ccccc1C

InChI:

InChI=1/C19H29N3O2S/c1-5-11-20-19(24)21(4)12-13-22-17(23)16(6-2)25-18(22)15-10-8-7-9-14(15)3/h7-10,16,18H,5-6,11-13H2,1-4H3,(H,20,24)/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5587 kcal/mol

Physical Properties
Molecular Weight: 363.526 g/mol	logS: -3.88615	SlogP: 3.49452	Reactive groups: 0

Topological Properties
Globularity: 0.0942022	Sterimol/B1: 4.34914	Sterimol/B2: 4.39293	Sterimol/B3: 5.36351
Sterimol/B4: 7.0144	Sterimol/L: 17.2107

Surface and Volume Properties
Accessible surface: 661.547	Positive charged surface: 458.364	Negative charged surface: 203.183	Volume: 369
Hydrophobic surface: 533.706	Hydrophilic surface: 127.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.