MMsINC Database Search


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

MMsINC code: MMs01990476

Type: Ionized
Formula: C₂₀H₂₁N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H22N2O3/c1-14-7-8-18(15(2)13-14)21-9-11-22(12-10-21)19(23)16-5-3-4-6-17(16)20(24)25/h3-8,13H,9-12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.956 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -4.15985	SlogP: 1.62934	Reactive groups: 0

Topological Properties
Globularity: 0.085184	Sterimol/B1: 3.21008	Sterimol/B2: 3.41947	Sterimol/B3: 4.60753
Sterimol/B4: 5.28278	Sterimol/L: 17.0684

Surface and Volume Properties
Accessible surface: 584.513	Positive charged surface: 348.602	Negative charged surface: 235.911	Volume: 332.75
Hydrophobic surface: 480.601	Hydrophilic surface: 103.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs01990475
IFLAB-ZINC02457362