MMsINC Database Search


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

MMsINC code: MMs01779167

Type: Tautomer
Formula: C₁₃H₁₉N₂+

SMILES:

[NH2+](C(CCc1ccccc1)C)CCC#N

InChI:

InChI=1/C13H18N2/c1-12(15-11-5-10-14)8-9-13-6-3-2-4-7-13/h2-4,6-7,12,15H,5,8-9,11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7721 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -1.95073	SlogP: 1.48475	Reactive groups: 0

Topological Properties
Globularity: 0.0713369	Sterimol/B1: 2.39175	Sterimol/B2: 2.5484	Sterimol/B3: 4.08827
Sterimol/B4: 6.09477	Sterimol/L: 16.1048

Surface and Volume Properties
Accessible surface: 480.334	Positive charged surface: 320.995	Negative charged surface: 159.339	Volume: 232.375
Hydrophobic surface: 358.919	Hydrophilic surface: 121.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs01779166
IBS-ZINC01867353