MMsINC Database Search


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

MMsINC code: MMs01956569

Type: Ionized
Formula: C₁₉H₂₇N₂O+

SMILES:

O=C(C[NH+](C)C1CCCCC1)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C19H26N2O/c1-13-9-10-16-17(11-13)20-14(2)19(16)18(22)12-21(3)15-7-5-4-6-8-15/h9-11,15,20H,4-8,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7288 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -4.11164	SlogP: 2.81484	Reactive groups: 0

Topological Properties
Globularity: 0.135427	Sterimol/B1: 2.63939	Sterimol/B2: 3.41425	Sterimol/B3: 5.74938
Sterimol/B4: 7.80862	Sterimol/L: 16.4017

Surface and Volume Properties
Accessible surface: 579.859	Positive charged surface: 419.865	Negative charged surface: 154.029	Volume: 324.125
Hydrophobic surface: 511.565	Hydrophilic surface: 68.294

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01956568
IBS-ZINC05574514