MMsINC Database Search


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

MMsINC code: MMs01990670

Type: Ionized
Formula: C₁₈H₁₇N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H18N2O3/c21-17(14-6-8-15(9-7-14)18(22)23)20-12-10-19(11-13-20)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6687 kcal/mol

Physical Properties
Molecular Weight: 309.345 g/mol	logS: -3.52546	SlogP: 1.0125	Reactive groups: 0

Topological Properties
Globularity: 0.0594001	Sterimol/B1: 3.31438	Sterimol/B2: 3.3358	Sterimol/B3: 3.72669
Sterimol/B4: 5.85319	Sterimol/L: 17.4465

Surface and Volume Properties
Accessible surface: 550.976	Positive charged surface: 316.927	Negative charged surface: 234.049	Volume: 297.375
Hydrophobic surface: 418.854	Hydrophilic surface: 132.122

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:

MMs01990669
IFLAB-ZINC02457558