MMsINC Database Search


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

MMsINC code: MMs03392599

Type: Neutral
Formula: C₂₁H₂₇N₅O₂+2

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C[n+]1c2c([nH]c1-c1ncccc1)cccc2

InChI:

InChI=1/C21H25N5O2/c27-20(23-10-5-11-25-12-14-28-15-13-25)16-26-19-8-2-1-6-17(19)24-21(26)18-7-3-4-9-22-18/h1-4,6-9H,5,10-16H2,(H,23,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8322 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -3.60984	SlogP: 0.2052	Reactive groups: 0

Topological Properties
Globularity: 0.0569144	Sterimol/B1: 2.80424	Sterimol/B2: 3.09356	Sterimol/B3: 4.5576
Sterimol/B4: 10.1828	Sterimol/L: 17.8063

Surface and Volume Properties
Accessible surface: 666.715	Positive charged surface: 504.642	Negative charged surface: 162.073	Volume: 377.875
Hydrophobic surface: 549.903	Hydrophilic surface: 116.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.