MMsINC Database Search


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

MMsINC code: MMs01287152

Type: Ionized
Formula: C₂₂H₂₉N₄O₂+

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1nc2c(n1CC[NH+](CC)CC)cccc2

InChI:

InChI=1/C22H28N4O2/c1-4-25(5-2)15-16-26-20-10-8-7-9-19(20)23-22(26)24-21(27)17-11-13-18(14-12-17)28-6-3/h7-14H,4-6,15-16H2,1-3H3,(H,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8546 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -5.17583	SlogP: 2.8784	Reactive groups: 0

Topological Properties
Globularity: 0.0425819	Sterimol/B1: 2.31855	Sterimol/B2: 2.38419	Sterimol/B3: 4.91511
Sterimol/B4: 10.8937	Sterimol/L: 18.6625

Surface and Volume Properties
Accessible surface: 696.789	Positive charged surface: 468.821	Negative charged surface: 227.968	Volume: 397.5
Hydrophobic surface: 550.627	Hydrophilic surface: 146.162

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:

MMs01287151
ENAMINE-ZINC02742445