MMsINC Database Search


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MMsINC code: MMs02218706

Type: Ionized
Formula: C₂₁H₁₉N₂O₄-

SMILES:

O(C)c1cc(ccc1Nc1ccccc1C(=O)[O-])-c1cc(OC)c(N)cc1

InChI:

InChI=1/C21H20N2O4/c1-26-19-11-13(7-9-16(19)22)14-8-10-18(20(12-14)27-2)23-17-6-4-3-5-15(17)21(24)25/h3-12,23H,22H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.527 kcal/mol

Physical Properties
Molecular Weight: 363.393 g/mol	logS: -5.48307	SlogP: 3.0601	Reactive groups: 0

Topological Properties
Globularity: 0.0786815	Sterimol/B1: 2.22948	Sterimol/B2: 2.30796	Sterimol/B3: 5.96147
Sterimol/B4: 8.36479	Sterimol/L: 17.7075

Surface and Volume Properties
Accessible surface: 633.348	Positive charged surface: 423.136	Negative charged surface: 206.65	Volume: 348.625
Hydrophobic surface: 491.467	Hydrophilic surface: 141.881

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02218705
NCID-ZINC01488099