MMsINC Database Search


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

MMsINC code: MMs00044498

Type: Neutral
Formula: C₁₃H₁₅N₂+

SMILES:

[NH2+]1CCC(=CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-5,9,14-15H,6-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0505 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -1.93706	SlogP: 1.5184	Reactive groups: 0

Topological Properties
Globularity: 0.0736478	Sterimol/B1: 2.53059	Sterimol/B2: 2.86202	Sterimol/B3: 3.68634
Sterimol/B4: 6.27367	Sterimol/L: 12.5745

Surface and Volume Properties
Accessible surface: 421.984	Positive charged surface: 303.685	Negative charged surface: 113.549	Volume: 210.875
Hydrophobic surface: 309.726	Hydrophilic surface: 112.258

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

Ions/Tautomers related molecules

MMs00044499
APOLLO-ZINC00154399