MMsINC Database Search


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

MMsINC code: MMs02500932

Type: Neutral
Formula: C₁₉H₂₁N₂O+

SMILES:

OCC(C=C)C1Cc2[n+](CC1)ccc1c3c([nH]c12)cccc3

InChI:

InChI=1/C19H20N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,8,10,13-14,22H,1,7,9,11-12H2/p+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6849 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.11145	SlogP: 3.23187	Reactive groups: 0

Topological Properties
Globularity: 0.0281755	Sterimol/B1: 2.42279	Sterimol/B2: 2.96969	Sterimol/B3: 3.24145
Sterimol/B4: 8.45778	Sterimol/L: 16.6182

Surface and Volume Properties
Accessible surface: 539.028	Positive charged surface: 366.364	Negative charged surface: 160.93	Volume: 300.5
Hydrophobic surface: 416.734	Hydrophilic surface: 122.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

Ions/Tautomers related molecules: no related molecules available.