MMsINC Database Search


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

ASINEX-ZINC01848438

MMsINC code: MMs00259159

Type: Tautomer
Formula: C₉H₂₂N₂+2

SMILES:

[NH2+](CCC[NH+]1CCCCC1)C

InChI:

InChI=1/C9H20N2/c1-10-6-5-9-11-7-3-2-4-8-11/h10H,2-9H2,1H3/p+2

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6433 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.289 g/mol	logS: -0.16251	SlogP: -1.3615	Reactive groups: 0

Topological Properties
Globularity: 0.0634455	Sterimol/B1: 3.06755	Sterimol/B2: 3.11016	Sterimol/B3: 3.78151
Sterimol/B4: 3.84568	Sterimol/L: 13.7274

Surface and Volume Properties
Accessible surface: 409.512	Positive charged surface: 385.191	Negative charged surface: 24.3211	Volume: 193.625
Hydrophobic surface: 322.861	Hydrophilic surface: 86.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00259158
ASINEX-ZINC01848438