MMsINC Database Search


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

MMsINC code: MMs01739046

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C(=O)c1c2c(n(c1)Cc1ccccc1)cccc2)CC[NH+](C)C

InChI:

InChI=1/C20H22N2O2/c1-21(2)12-13-24-20(23)18-15-22(14-16-8-4-3-5-9-16)19-11-7-6-10-17(18)19/h3-11,15H,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4944 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.59192	SlogP: 2.2573	Reactive groups: 0

Topological Properties
Globularity: 0.110771	Sterimol/B1: 2.06665	Sterimol/B2: 5.64064	Sterimol/B3: 6.18799
Sterimol/B4: 6.44366	Sterimol/L: 14.1935

Surface and Volume Properties
Accessible surface: 618.083	Positive charged surface: 420.083	Negative charged surface: 192.327	Volume: 337.25
Hydrophobic surface: 515.144	Hydrophilic surface: 102.939

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:

MMs01739045
IBS-ZINC00493992