MMsINC Database Search


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MMsINC code: MMs02323795

Type: Ionized
Formula: C₁₉H₁₅N₂O₂-

SMILES:

O=C([O-])C(C)(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N2O2/c1-19(18(22)23,14-10-20-16-8-4-2-6-12(14)16)15-11-21-17-9-5-3-7-13(15)17/h2-11,20-21H,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9426 kcal/mol

Physical Properties
Molecular Weight: 303.341 g/mol	logS: -4.10023	SlogP: 2.7051	Reactive groups: 0

Topological Properties
Globularity: 0.131366	Sterimol/B1: 1.97759	Sterimol/B2: 3.97163	Sterimol/B3: 5.25399
Sterimol/B4: 5.65551	Sterimol/L: 14.7257

Surface and Volume Properties
Accessible surface: 514.109	Positive charged surface: 264.5	Negative charged surface: 244.923	Volume: 294.375
Hydrophobic surface: 360.189	Hydrophilic surface: 153.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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:

MMs02323794
NCID-ZINC01691954