MMsINC Database Search


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MMsINC code: MMs03283985

Type: Ionized
Formula: C₁₉H₁₆NO₂-

SMILES:

O=C([O-])c1c2c(nc(-c3ccccc3)c1C)c(cc(c2)C)C

InChI:

InChI=1/C19H17NO2/c1-11-9-12(2)17-15(10-11)16(19(21)22)13(3)18(20-17)14-7-5-4-6-8-14/h4-10H,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0899 kcal/mol

Physical Properties
Molecular Weight: 290.342 g/mol	logS: -5.39331	SlogP: 3.19056	Reactive groups: 0

Topological Properties
Globularity: 0.0598061	Sterimol/B1: 3.31661	Sterimol/B2: 3.43227	Sterimol/B3: 5.31092
Sterimol/B4: 5.76143	Sterimol/L: 15.1369

Surface and Volume Properties
Accessible surface: 528.157	Positive charged surface: 280.044	Negative charged surface: 241.812	Volume: 290.75
Hydrophobic surface: 445.023	Hydrophilic surface: 83.134

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

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Parent related molecule:

MMs03283984
PUBCHEM-ZINC05488592