MMsINC Database Search


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

MMsINC code: MMs01240025

Type: Ionized
Formula: C₂₀H₂₁N₄O₅+

SMILES:

o1c(ccc1\C=C(\C(=O)NCC[NH+]1CCOCC1)/C#N)-c1cc([N+](=O)[O-])c
cc1

InChI:

InChI=1/C20H20N4O5/c21-14-16(20(25)22-6-7-23-8-10-28-11-9-23)13-18-4-5-19(29-18)15-2-1-3-17(12-15)24(26)27/h1-5,12-13H,6-11H2,(H,22,25)/p+1/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8573 kcal/mol

Physical Properties
Molecular Weight: 397.411 g/mol	logS: -5.52575	SlogP: 0.793084	Reactive groups: 0

Topological Properties
Globularity: 0.0255547	Sterimol/B1: 3.16969	Sterimol/B2: 3.96004	Sterimol/B3: 5.58651
Sterimol/B4: 6.36865	Sterimol/L: 19.9951

Surface and Volume Properties
Accessible surface: 662.634	Positive charged surface: 414.879	Negative charged surface: 247.755	Volume: 369.875
Hydrophobic surface: 460.572	Hydrophilic surface: 202.062

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:

MMs01240024
ENAMINE-ZINC01446764