MMsINC Database Search


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

MMsINC code: MMs03616376

Type: Neutral
Formula: C₁₃H₂₀N₅O₄+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)NCCCOC)C

InChI:

InChI=1/C13H19N5O4/c1-16-11-10(12(20)17(2)13(16)21)18(8-15-11)7-9(19)14-5-4-6-22-3/h8H,4-7H2,1-3H3,(H,14,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9362 kcal/mol

Physical Properties
Molecular Weight: 310.334 g/mol	logS: -1.18092	SlogP: -0.6369	Reactive groups: 0

Topological Properties
Globularity: 0.0506763	Sterimol/B1: 2.56153	Sterimol/B2: 4.23973	Sterimol/B3: 4.90715
Sterimol/B4: 5.93193	Sterimol/L: 18.3376

Surface and Volume Properties
Accessible surface: 568.586	Positive charged surface: 492.035	Negative charged surface: 76.5518	Volume: 286.875
Hydrophobic surface: 391.453	Hydrophilic surface: 177.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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: no related molecules available.