MMsINC Database Search


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

MMsINC code: MMs02690224

Type: Ionized
Formula: C₁₆H₂₅N₄O₃+

SMILES:

O1CCN(CC1)C(=O)c1cccnc1N1CC[NH+](CC1)CCO

InChI:

InChI=1/C16H24N4O3/c21-11-8-18-4-6-19(7-5-18)15-14(2-1-3-17-15)16(22)20-9-12-23-13-10-20/h1-3,21H,4-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.729 kcal/mol

Physical Properties
Molecular Weight: 321.401 g/mol	logS: -0.51683	SlogP: -1.7488	Reactive groups: 0

Topological Properties
Globularity: 0.176001	Sterimol/B1: 3.05817	Sterimol/B2: 3.78828	Sterimol/B3: 4.30955
Sterimol/B4: 9.04864	Sterimol/L: 13.4245

Surface and Volume Properties
Accessible surface: 538.655	Positive charged surface: 459.424	Negative charged surface: 79.2314	Volume: 316.375
Hydrophobic surface: 424.033	Hydrophilic surface: 114.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02690223
PUBCHEM-ZINC00481456