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MMsINC code: MMs03068738

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1-c1n[nH]c(c1)C(=O)[O-])C(C)(C)C

InChI:

InChI=1/C21H22N2O3/c1-21(2,3)15-9-10-19(26-13-14-7-5-4-6-8-14)16(11-15)17-12-18(20(24)25)23-22-17/h4-12H,13H2,1-3H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9681 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -6.43673	SlogP: 3.5831	Reactive groups: 0

Topological Properties
Globularity: 0.0672882	Sterimol/B1: 2.61567	Sterimol/B2: 3.47359	Sterimol/B3: 3.82049
Sterimol/B4: 8.90855	Sterimol/L: 16.5068

Surface and Volume Properties
Accessible surface: 616.995	Positive charged surface: 359.39	Negative charged surface: 257.605	Volume: 346.75
Hydrophobic surface: 420.808	Hydrophilic surface: 196.187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03068737
PUBCHEM-ZINC03748228