MMsINC Database Search


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MMsINC code: MMs03285719

Type: Ionized
Formula: C₁₇H₁₅N₂O₂-

SMILES:

O=C([O-])CC(Cc1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16N2O2/c20-16(21)11-13(10-12-6-2-1-3-7-12)17-18-14-8-4-5-9-15(14)19-17/h1-9,13H,10-11H2,(H,18,19)(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1033 kcal/mol

Physical Properties
Molecular Weight: 279.319 g/mol	logS: -3.51357	SlogP: 2.02917	Reactive groups: 0

Topological Properties
Globularity: 0.07925	Sterimol/B1: 3.56748	Sterimol/B2: 3.81296	Sterimol/B3: 4.08914
Sterimol/B4: 6.23986	Sterimol/L: 16.1279

Surface and Volume Properties
Accessible surface: 517.859	Positive charged surface: 280.527	Negative charged surface: 237.332	Volume: 272.5
Hydrophobic surface: 417.083	Hydrophilic surface: 100.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03285718
PUBCHEM-ZINC05491420