MMsINC Database Search


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

CHEMDIV-ZINC06806291

MMsINC code: MMs01033609

Type: Ionized
Formula: C₂₃H₃₅N₄OS+

SMILES:

s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCC[NH+]1CCCCC1C

InChI:

InChI=1/C23H34N4OS/c1-17-9-14-27(15-10-17)23-25-20-8-7-19(16-21(20)29-23)22(28)24-11-5-13-26-12-4-3-6-18(26)2/h7-8,16-18H,3-6,9-15H2,1-2H3,(H,24,28)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2273 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.626 g/mol	logS: -5.17127	SlogP: 3.1098	Reactive groups: 0

Topological Properties
Globularity: 0.024498	Sterimol/B1: 2.81446	Sterimol/B2: 3.87792	Sterimol/B3: 4.57268
Sterimol/B4: 4.95234	Sterimol/L: 24.3617

Surface and Volume Properties
Accessible surface: 753.88	Positive charged surface: 571.887	Negative charged surface: 181.994	Volume: 425.25
Hydrophobic surface: 624.359	Hydrophilic surface: 129.521

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

Parent related molecule:

MMs01033608
CHEMDIV-ZINC06806291