MMsINC Database Search


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

MMsINC code: MMs00411527

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C)c1ccc(OC)cc1C[NH+]1CCc2c([nH]c3c2cccc3)C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3762 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.72729	SlogP: 2.85907	Reactive groups: 0

Topological Properties
Globularity: 0.131098	Sterimol/B1: 3.20298	Sterimol/B2: 3.75514	Sterimol/B3: 5.16066
Sterimol/B4: 6.07067	Sterimol/L: 17.6634

Surface and Volume Properties
Accessible surface: 591.57	Positive charged surface: 445.987	Negative charged surface: 140.141	Volume: 328.25
Hydrophobic surface: 540.686	Hydrophilic surface: 50.884

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:

MMs00411526
ASINEX-ZINC04951306