MMsINC Database Search


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

MMsINC code: MMs02354273

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[NH3+]C(CC1CCC1)Cc1ccccc1

InChI:

InChI=1/C13H19N/c14-13(10-12-7-4-8-12)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,14H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2697 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -3.05948	SlogP: 2.02977	Reactive groups: 0

Topological Properties
Globularity: 0.100334	Sterimol/B1: 2.8112	Sterimol/B2: 3.47985	Sterimol/B3: 3.54535
Sterimol/B4: 4.02881	Sterimol/L: 14.2925

Surface and Volume Properties
Accessible surface: 443.925	Positive charged surface: 196.749	Negative charged surface: 89.603	Volume: 222
Hydrophobic surface: 404.417	Hydrophilic surface: 39.508

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

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:

Ions/Tautomers related molecules

MMs02354274
NCID-ZINC01731382