MMsINC Database Search


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

MMsINC code: MMs01029569

Type: Neutral
Formula: C₁₆H₂₃N₃OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NCCN1CCCC1)C

InChI:

InChI=1/C16H23N3OS/c1-18-10-11-21-15-5-4-13(12-14(15)18)16(20)17-6-9-19-7-2-3-8-19/h4-5,12H,2-3,6-11H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.481 kcal/mol

Physical Properties
Molecular Weight: 305.446 g/mol	logS: -3.07893	SlogP: 2.0541	Reactive groups: 0

Topological Properties
Globularity: 0.0216977	Sterimol/B1: 2.09701	Sterimol/B2: 2.89525	Sterimol/B3: 3.19427
Sterimol/B4: 6.82998	Sterimol/L: 18.3749

Surface and Volume Properties
Accessible surface: 569.413	Positive charged surface: 432.892	Negative charged surface: 136.52	Volume: 303
Hydrophobic surface: 473.53	Hydrophilic surface: 95.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01029570
CHEMDIV-ZINC06802506