MMsINC Database Search


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MMsINC code: MMs01990668

Type: Ionized
Formula: C₁₈H₁₇N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cc(ccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.041 kcal/mol

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

Topological Properties
Globularity: 0.0972113	Sterimol/B1: 3.0786	Sterimol/B2: 4.10094	Sterimol/B3: 4.40406
Sterimol/B4: 5.67597	Sterimol/L: 16.6216

Surface and Volume Properties
Accessible surface: 555.3	Positive charged surface: 319.833	Negative charged surface: 235.467	Volume: 298.875
Hydrophobic surface: 422.589	Hydrophilic surface: 132.711

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:

MMs01990667
IFLAB-ZINC02457556