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MMsINC code: MMs01750952

Type: Ionized
Formula: C₁₈H₁₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1cc(ccc1)CC)Cc1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-2-13-9-6-10-15(11-13)19-18(23)20-16(17(21)22)12-14-7-4-3-5-8-14/h3-11,16H,2,12H2,1H3,(H,21,22)(H2,19,20,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6759 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -4.50299	SlogP: 1.73164	Reactive groups: 0

Topological Properties
Globularity: 0.109198	Sterimol/B1: 3.35107	Sterimol/B2: 3.67344	Sterimol/B3: 4.3108
Sterimol/B4: 7.17622	Sterimol/L: 14.19

Surface and Volume Properties
Accessible surface: 557.202	Positive charged surface: 326.277	Negative charged surface: 230.926	Volume: 309.5
Hydrophobic surface: 408.4	Hydrophilic surface: 148.802

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

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:

MMs01750951
IBS-ZINC00541172