MMsINC Database Search


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MMsINC code: MMs00488780

Type: Ionized
Formula: C₁₈H₁₉N₂O₂-

SMILES:

O=C([O-])c1ccc(\N=C\c2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C18H20N2O2/c1-3-20(4-2)17-11-5-14(6-12-17)13-19-16-9-7-15(8-10-16)18(21)22/h5-13H,3-4H2,1-2H3,(H,21,22)/p-1/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8899 kcal/mol

Physical Properties
Molecular Weight: 295.362 g/mol	logS: -4.1213	SlogP: 2.6469	Reactive groups: 0

Topological Properties
Globularity: 0.0424972	Sterimol/B1: 2.27561	Sterimol/B2: 3.13605	Sterimol/B3: 3.90158
Sterimol/B4: 6.68222	Sterimol/L: 17.7638

Surface and Volume Properties
Accessible surface: 579.659	Positive charged surface: 342.65	Negative charged surface: 237.009	Volume: 305.375
Hydrophobic surface: 420.776	Hydrophilic surface: 158.883

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:

MMs00488779
CHEMBLOCK-ZINC00050453