MMsINC Database Search


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

MMsINC code: MMs03360398

Type: Ionized
Formula: C₁₃H₁₉N₂+

SMILES:

[NH3+]CCC1c2c(NC1CC=C)cccc2

InChI:

InChI=1/C13H18N2/c1-2-5-12-11(8-9-14)10-6-3-4-7-13(10)15-12/h2-4,6-7,11-12,15H,1,5,8-9,14H2/p+1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5508 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -1.80011	SlogP: 1.7724	Reactive groups: 0

Topological Properties
Globularity: 0.127565	Sterimol/B1: 2.91191	Sterimol/B2: 3.0592	Sterimol/B3: 3.36326
Sterimol/B4: 7.23246	Sterimol/L: 13.0856

Surface and Volume Properties
Accessible surface: 457.069	Positive charged surface: 336.51	Negative charged surface: 120.559	Volume: 228.375
Hydrophobic surface: 315.31	Hydrophilic surface: 141.759

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

MMs03360397
PUBCHEM-ZINC05725873