MMsINC Database Search


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

MMsINC code: MMs02342176

Type: Tautomer
Formula: C₁₄H₂₉N₅+2

SMILES:

[nH+]1ccc(N)c(N)c1NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C14H27N5/c1-4-19(5-2)10-6-7-11(3)18-14-13(16)12(15)8-9-17-14/h8-9,11H,4-7,10,16H2,1-3H3,(H3,15,17,18)/p+2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9698 kcal/mol

Physical Properties
Molecular Weight: 267.421 g/mol	logS: -0.9105	SlogP: 0.1704	Reactive groups: 0

Topological Properties
Globularity: 0.119818	Sterimol/B1: 2.525	Sterimol/B2: 5.00915	Sterimol/B3: 5.33501
Sterimol/B4: 5.67215	Sterimol/L: 15.5997

Surface and Volume Properties
Accessible surface: 564.172	Positive charged surface: 467.904	Negative charged surface: 96.2677	Volume: 298.875
Hydrophobic surface: 339.75	Hydrophilic surface: 224.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
Chiral centers: 1

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:

MMs02342175
NCID-ZINC01716575