MMsINC Database Search


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

MMsINC code: MMs01674366

Type: Neutral
Formula: C₂₀H₃₀N₃O₃S+

SMILES:

S(CC(=O)NCC1([NH+]2CCCCC2)CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H29N3O3S/c24-19(15-27-18-9-7-17(8-10-18)23(25)26)21-16-20(11-3-1-4-12-20)22-13-5-2-6-14-22/h7-10H,1-6,11-16H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9184 kcal/mol

Physical Properties
Molecular Weight: 392.544 g/mol	logS: -5.46787	SlogP: 2.5748	Reactive groups: 0

Topological Properties
Globularity: 0.0868829	Sterimol/B1: 3.02729	Sterimol/B2: 4.40067	Sterimol/B3: 5.06353
Sterimol/B4: 7.0949	Sterimol/L: 17.2449

Surface and Volume Properties
Accessible surface: 654.785	Positive charged surface: 432.297	Negative charged surface: 222.488	Volume: 383.375
Hydrophobic surface: 514.318	Hydrophilic surface: 140.467

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

Ions/Tautomers related molecules

MMs01674367
ENAMINE-ZINC06560491