MMsINC Database Search


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

MMsINC code: MMs03217823

Type: Ionized
Formula: C₁₈H₁₉N₂+

SMILES:

[NH2+](Cc1nc2c(cc1)cccc2)CCc1ccccc1

InChI:

InChI=1/C18H18N2/c1-2-6-15(7-3-1)12-13-19-14-17-11-10-16-8-4-5-9-18(16)20-17/h1-11,19H,12-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6028 kcal/mol

Physical Properties
Molecular Weight: 263.364 g/mol	logS: -3.67182	SlogP: 2.80727	Reactive groups: 0

Topological Properties
Globularity: 0.0378052	Sterimol/B1: 3.22715	Sterimol/B2: 3.89895	Sterimol/B3: 4.4924
Sterimol/B4: 5.12547	Sterimol/L: 17.8746

Surface and Volume Properties
Accessible surface: 550.618	Positive charged surface: 345.247	Negative charged surface: 199.963	Volume: 285.375
Hydrophobic surface: 512.48	Hydrophilic surface: 38.138

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

Parent related molecule:

MMs03217822
PUBCHEM-ZINC05162342