MMsINC Database Search


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MMsINC code: MMs03301753

Type: Ionized
Formula: C₂₂H₁₆NO₂-

SMILES:

O=C([O-])c1c(cc(nc1C)C)-c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C22H17NO2/c1-13-11-20(21(22(24)25)14(2)23-13)19-12-15-7-3-4-8-16(15)17-9-5-6-10-18(17)19/h3-12H,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.296 kcal/mol

Physical Properties
Molecular Weight: 326.375 g/mol	logS: -7.16551	SlogP: 4.03534	Reactive groups: 0

Topological Properties
Globularity: 0.195754	Sterimol/B1: 2.35733	Sterimol/B2: 5.25126	Sterimol/B3: 5.66038
Sterimol/B4: 7.5203	Sterimol/L: 14.5612

Surface and Volume Properties
Accessible surface: 559.567	Positive charged surface: 293.5	Negative charged surface: 249.187	Volume: 321.5
Hydrophobic surface: 488.996	Hydrophilic surface: 70.571

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:

MMs03301752
PUBCHEM-ZINC05538650