MMsINC Database Search


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MMsINC code: MMs02357457

Type: Ionized
Formula: C₂₂H₁₇N₂O₂-

SMILES:

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

InChI:

InChI=1/C22H18N2O2/c1-24(2)17-9-7-14(8-10-17)20-13-19(22(25)26)18-11-15-5-3-4-6-16(15)12-21(18)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)=93.1903 kcal/mol

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

Topological Properties
Globularity: 0.0127233	Sterimol/B1: 2.77802	Sterimol/B2: 2.97768	Sterimol/B3: 3.41443
Sterimol/B4: 7.94645	Sterimol/L: 18.8628

Surface and Volume Properties
Accessible surface: 600.262	Positive charged surface: 344.266	Negative charged surface: 236.967	Volume: 334.125
Hydrophobic surface: 499.861	Hydrophilic surface: 100.401

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:

MMs02357456
NCID-ZINC01735401