MMsINC Database Search


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MMsINC code: MMs02263104

Type: Ionized
Formula: C₂₂H₁₇N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1c1c(cc2)cccc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H18N2O2/c1-24(2)16-10-7-15(8-11-16)20-13-18(22(25)26)21-17-6-4-3-5-14(17)9-12-19(21)23-20/h3-13H,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.449 kcal/mol

Physical Properties
Molecular Weight: 341.39 g/mol	logS: -6.40374	SlogP: 3.4845	Reactive groups: 0

Topological Properties
Globularity: 0.0150461	Sterimol/B1: 3.02431	Sterimol/B2: 3.43989	Sterimol/B3: 3.54769
Sterimol/B4: 6.69667	Sterimol/L: 18.8098

Surface and Volume Properties
Accessible surface: 587.122	Positive charged surface: 334.235	Negative charged surface: 233.488	Volume: 335
Hydrophobic surface: 495.396	Hydrophilic surface: 91.726

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

search links for this molecule:

Parent related molecule:

MMs02263103
NCID-ZINC01612866