MMsINC Database Search


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

MMsINC code: MMs01823546

Type: Ionized
Formula: C₂₁H₂₈N₅O₄+

SMILES:

O1CC[NH+](CC1)CCCn1c2nc3c(nc2c(C(OCCOC)=O)c1N)cccc3

InChI:

InChI=1/C21H27N5O4/c1-28-13-14-30-21(27)17-18-20(24-16-6-3-2-5-15(16)23-18)26(19(17)22)8-4-7-25-9-11-29-12-10-25/h2-3,5-6H,4,7-14,22H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.714 kcal/mol

Physical Properties
Molecular Weight: 414.486 g/mol	logS: -3.46967	SlogP: 0.5415	Reactive groups: 0

Topological Properties
Globularity: 0.0573015	Sterimol/B1: 2.05187	Sterimol/B2: 3.69775	Sterimol/B3: 3.84254
Sterimol/B4: 14.5339	Sterimol/L: 16.9605

Surface and Volume Properties
Accessible surface: 725.939	Positive charged surface: 571.387	Negative charged surface: 154.552	Volume: 399.375
Hydrophobic surface: 579.142	Hydrophilic surface: 146.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01823545
IBS-ZINC02284360