MMsINC Database Search


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MMsINC code: MMs00832728

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

Oc1c2cc(ccc2nc(C)c1C[NH+](Cc1ccccc1)C)C

InChI:

InChI=1/C20H22N2O/c1-14-9-10-19-17(11-14)20(23)18(15(2)21-19)13-22(3)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5159 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.01374	SlogP: 3.30494	Reactive groups: 0

Topological Properties
Globularity: 0.051612	Sterimol/B1: 2.13952	Sterimol/B2: 3.20735	Sterimol/B3: 3.53093
Sterimol/B4: 9.19527	Sterimol/L: 16.1444

Surface and Volume Properties
Accessible surface: 581.037	Positive charged surface: 386.994	Negative charged surface: 188.244	Volume: 325.5
Hydrophobic surface: 521.11	Hydrophilic surface: 59.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00832727
CHEMDIV-ZINC00101616