MMsINC Database Search


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

LOPAC-ZINC01530777

MMsINC code: MMs02125471

Type: Tautomer
Formula: C₈H₁₄N₂+2

SMILES:

[NH2+]([NH3+])CCc1ccccc1

InChI:

InChI=1/C8H14N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,9H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4962 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.214 g/mol	logS: -1.04242	SlogP: -1.05063	Reactive groups: 0

Topological Properties
Globularity: 0.0856538	Sterimol/B1: 2.16891	Sterimol/B2: 3.55435	Sterimol/B3: 3.64138
Sterimol/B4: 3.65608	Sterimol/L: 12.1559

Surface and Volume Properties
Accessible surface: 363.017	Positive charged surface: 270.013	Negative charged surface: 93.0041	Volume: 157.375
Hydrophobic surface: 242.812	Hydrophilic surface: 120.205

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:

MMs02125470
LOPAC-ZINC01530777