MMsINC Database Search


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

MMsINC code: MMs02640071

Type: Neutral
Formula: C₁₉H₂₉N₃OS

SMILES:

S=C1NC(CC(N1CCC(=O)N(Cc1ccccc1)CC)C)(C)C

InChI:

InChI=1/C19H29N3OS/c1-5-21(14-16-9-7-6-8-10-16)17(23)11-12-22-15(2)13-19(3,4)20-18(22)24/h6-10,15H,5,11-14H2,1-4H3,(H,20,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4323 kcal/mol

Physical Properties
Molecular Weight: 347.527 g/mol	logS: -4.32777	SlogP: 3.4389	Reactive groups: 0

Topological Properties
Globularity: 0.111915	Sterimol/B1: 2.01733	Sterimol/B2: 3.36188	Sterimol/B3: 5.27609
Sterimol/B4: 8.16946	Sterimol/L: 16.6038

Surface and Volume Properties
Accessible surface: 623.653	Positive charged surface: 392.501	Negative charged surface: 231.152	Volume: 360.25
Hydrophobic surface: 447.094	Hydrophilic surface: 176.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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.