MMsINC Database Search


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

MMsINC code: MMs01370875

Type: Ionized
Formula: C₁₉H₂₁N₂O+

SMILES:

O=C(N1CCc2c1cccc2)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C19H20N2O/c22-19(21-12-10-16-6-3-4-8-18(16)21)14-20-11-9-15-5-1-2-7-17(15)13-20/h1-8H,9-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5214 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.49012	SlogP: 1.48324	Reactive groups: 0

Topological Properties
Globularity: 0.0717084	Sterimol/B1: 2.85607	Sterimol/B2: 3.50119	Sterimol/B3: 4.24678
Sterimol/B4: 5.21157	Sterimol/L: 16.6927

Surface and Volume Properties
Accessible surface: 555.326	Positive charged surface: 370.088	Negative charged surface: 185.238	Volume: 303.25
Hydrophobic surface: 513.773	Hydrophilic surface: 41.553

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:

MMs01370874
ENAMINE-ZINC03322288