MMsINC Database Search


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

MMsINC code: MMs01010990

Type: Ionized
Formula: C₂₃H₂₅N₄OS+

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C23H24N4OS/c1-3-25-10-12-26(13-11-25)22(28)18-8-9-20-21(14-18)29-23-24-19(15-27(20)23)17-6-4-16(2)5-7-17/h4-9,14-15H,3,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.966 kcal/mol

Physical Properties
Molecular Weight: 405.546 g/mol	logS: -6.17155	SlogP: 2.67292	Reactive groups: 0

Topological Properties
Globularity: 0.0394013	Sterimol/B1: 2.56006	Sterimol/B2: 3.3158	Sterimol/B3: 5.2871
Sterimol/B4: 6.60504	Sterimol/L: 22.6569

Surface and Volume Properties
Accessible surface: 692.212	Positive charged surface: 434.921	Negative charged surface: 257.291	Volume: 398.5
Hydrophobic surface: 573.488	Hydrophilic surface: 118.724

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

Parent related molecule:

MMs01010989
CHEMDIV-ZINC06748634