MMsINC Database Search


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

MMsINC code: MMs01176075

Type: Tautomer
Formula: C₁₈H₃₁N₅+4

SMILES:

[nH+]1c([nH]cc1C[NH2+]CCC[NH+]1CC[NH+](CC1)C)-c1ccccc1

InChI:

InChI=1/C18H27N5/c1-22-10-12-23(13-11-22)9-5-8-19-14-17-15-20-18(21-17)16-6-3-2-4-7-16/h2-4,6-7,15,19H,5,8-14H2,1H3,(H,20,21)/p+4

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.188 kcal/mol

Physical Properties
Molecular Weight: 317.481 g/mol	logS: -2.61701	SlogP: -2.3711	Reactive groups: 0

Topological Properties
Globularity: 0.052313	Sterimol/B1: 2.69744	Sterimol/B2: 3.20422	Sterimol/B3: 4.65467
Sterimol/B4: 6.27152	Sterimol/L: 20.8298

Surface and Volume Properties
Accessible surface: 653.166	Positive charged surface: 560.51	Negative charged surface: 92.6561	Volume: 347.875
Hydrophobic surface: 482.561	Hydrophilic surface: 170.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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:

MMs01176074
COMGENEX-ZINC06662965