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MMsINC code: MMs01882471

Type: Ionized
Formula: C₂₂H₁₉N₂O₂-

SMILES:

O=C([O-])CCCc1c2cc(ccc2[nH]c1-c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C22H20N2O2/c1-14-9-11-19-17(13-14)16(6-4-8-21(25)26)22(24-19)20-12-10-15-5-2-3-7-18(15)23-20/h2-3,5,7,9-13,24H,4,6,8H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0866 kcal/mol

Physical Properties
Molecular Weight: 343.406 g/mol	logS: -5.47623	SlogP: 3.76409	Reactive groups: 0

Topological Properties
Globularity: 0.0872386	Sterimol/B1: 3.40165	Sterimol/B2: 5.06072	Sterimol/B3: 5.3078
Sterimol/B4: 6.68948	Sterimol/L: 17.0496

Surface and Volume Properties
Accessible surface: 612.398	Positive charged surface: 334.389	Negative charged surface: 268.403	Volume: 339.125
Hydrophobic surface: 480.473	Hydrophilic surface: 131.925

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01882470
IBS-ZINC04227989