MMsINC Database Search


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MMsINC code: MMs02391596

Type: Tautomer
Formula: C₁₂H₂₂N+

SMILES:

[NH2+]1C2C(C3C1CCCC3)CCCC2

InChI:

InChI=1/C12H21N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h9-13H,1-8H2/p+1/t9-,10+,11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9545 kcal/mol

Physical Properties
Molecular Weight: 180.315 g/mol	logS: -2.17333	SlogP: 1.681	Reactive groups: 0

Topological Properties
Globularity: 0.391905	Sterimol/B1: 2.47153	Sterimol/B2: 3.10033	Sterimol/B3: 4.48562
Sterimol/B4: 5.54931	Sterimol/L: 9.92073

Surface and Volume Properties
Accessible surface: 379.024	Positive charged surface: 330.366	Negative charged surface: 48.658	Volume: 205.625
Hydrophobic surface: 344.597	Hydrophilic surface: 34.427

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

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:

MMs02391595
NCID-ZINC04578319