MMsINC Database Search


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

MMsINC code: MMs01695766

Type: Ionized
Formula: C₁₉H₂₇N₄O₂S+

SMILES:

S=C(N(Cc1c(noc1C)C)c1ccccc1)NCC[NH+]1CCOCC1

InChI:

InChI=1/C19H26N4O2S/c1-15-18(16(2)25-21-15)14-23(17-6-4-3-5-7-17)19(26)20-8-9-22-10-12-24-13-11-22/h3-7H,8-14H2,1-2H3,(H,20,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8557 kcal/mol

Physical Properties
Molecular Weight: 375.517 g/mol	logS: -3.98179	SlogP: 1.35404	Reactive groups: 0

Topological Properties
Globularity: 0.142293	Sterimol/B1: 2.5622	Sterimol/B2: 3.377	Sterimol/B3: 6.12908
Sterimol/B4: 10.585	Sterimol/L: 15.1046

Surface and Volume Properties
Accessible surface: 633.6	Positive charged surface: 423.135	Negative charged surface: 210.465	Volume: 377.25
Hydrophobic surface: 520.656	Hydrophilic surface: 112.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01695765
ENAMINE-ZINC06784606