MMsINC Database Search


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

MMsINC code: MMs03238972

Type: Ionized
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1C2=CC(=[N+](C)C)C=CC2=C(c2c1cc(N(C)C)cc2)CCC(=O)[O-]

InChI:

InChI=1/C20H22N2O3/c1-21(2)13-5-7-16-15(9-10-20(23)24)17-8-6-14(22(3)4)12-19(17)25-18(16)11-13/h5-8,11-12H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8527 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.87218	SlogP: 1.5955	Reactive groups: 0

Topological Properties
Globularity: 0.0216917	Sterimol/B1: 2.81257	Sterimol/B2: 2.96944	Sterimol/B3: 4.5613
Sterimol/B4: 8.44141	Sterimol/L: 16.7516

Surface and Volume Properties
Accessible surface: 605.227	Positive charged surface: 444.569	Negative charged surface: 156.507	Volume: 337.5
Hydrophobic surface: 508.977	Hydrophilic surface: 96.25

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

MMs03238971
PUBCHEM-ZINC05318201