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MMsINC code: MMs01881356

Type: Ionized
Formula: C₁₈H₁₇N₂O₂-

SMILES:

O=C([O-])CCCc1c2cc(ccc2[nH]c1-c1ncccc1)C

InChI:

InChI=1/C18H18N2O2/c1-12-8-9-15-14(11-12)13(5-4-7-17(21)22)18(20-15)16-6-2-3-10-19-16/h2-3,6,8-11,20H,4-5,7H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0821 kcal/mol

Physical Properties
Molecular Weight: 293.346 g/mol	logS: -3.62955	SlogP: 2.61089	Reactive groups: 0

Topological Properties
Globularity: 0.0933273	Sterimol/B1: 3.62901	Sterimol/B2: 4.28396	Sterimol/B3: 5.39631
Sterimol/B4: 6.61497	Sterimol/L: 14.85

Surface and Volume Properties
Accessible surface: 558.882	Positive charged surface: 328.543	Negative charged surface: 225.437	Volume: 291.875
Hydrophobic surface: 426.502	Hydrophilic surface: 132.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01881355
IBS-ZINC04137066