MMsINC Database Search


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MMsINC code: MMs02347012

Type: Ionized
Formula: C₂₂H₁₅N₂O₃-

SMILES:

O=C([O-])c1cc(nc2c1cc1c(c2)cccc1)-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C22H16N2O3/c1-13(25)23-17-8-6-14(7-9-17)20-12-19(22(26)27)18-10-15-4-2-3-5-16(15)11-21(18)24-20/h2-12H,1H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2199 kcal/mol

Physical Properties
Molecular Weight: 355.373 g/mol	logS: -6.68578	SlogP: 3.3769	Reactive groups: 0

Topological Properties
Globularity: 0.0111545	Sterimol/B1: 2.56603	Sterimol/B2: 3.23505	Sterimol/B3: 4.02469
Sterimol/B4: 7.02866	Sterimol/L: 20.0526

Surface and Volume Properties
Accessible surface: 609.699	Positive charged surface: 292.864	Negative charged surface: 298.428	Volume: 333.5
Hydrophobic surface: 457.023	Hydrophilic surface: 152.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02347011
NCID-ZINC01722559