MMsINC Database Search


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

MMsINC code: MMs02267542

Type: Tautomer
Formula: C₁₀H₁₈N₂+2

SMILES:

[NH2+](C(C([NH3+])c1ccccc1)C)C

InChI:

InChI=1/C10H16N2/c1-8(12-2)10(11)9-6-4-3-5-7-9/h3-8,10,12H,11H2,1-2H3/p+2/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5966 kcal/mol

Physical Properties
Molecular Weight: 166.268 g/mol	logS: -1.09517	SlogP: -0.3532	Reactive groups: 0

Topological Properties
Globularity: 0.182082	Sterimol/B1: 2.17375	Sterimol/B2: 3.3024	Sterimol/B3: 4.3731
Sterimol/B4: 5.75277	Sterimol/L: 12.6104

Surface and Volume Properties
Accessible surface: 395.026	Positive charged surface: 307.345	Negative charged surface: 87.6809	Volume: 194.75
Hydrophobic surface: 273.85	Hydrophilic surface: 121.176

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

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:

MMs02267541
NCID-ZINC01618898