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IFLAB-ZINC00952236

MMsINC code: MMs01981942

Type: Ionized
Formula: C₂₄H₁₉N₂O₄-

SMILES:

O(C(=O)c1cnc2c(ccc3c2cccc3)c1Nc1cc(ccc1C)C(=O)[O-])CC

InChI:

InChI=1/C24H20N2O4/c1-3-30-24(29)19-13-25-21-17-7-5-4-6-15(17)10-11-18(21)22(19)26-20-12-16(23(27)28)9-8-14(20)2/h4-13H,3H2,1-2H3,(H,25,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.111 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.426 g/mol	logS: -6.57088	SlogP: 3.98022	Reactive groups: 0

Topological Properties
Globularity: 0.140524	Sterimol/B1: 2.3674	Sterimol/B2: 4.20306	Sterimol/B3: 5.20268
Sterimol/B4: 11.265	Sterimol/L: 16.0063

Surface and Volume Properties
Accessible surface: 658.141	Positive charged surface: 382.183	Negative charged surface: 264.162	Volume: 377.75
Hydrophobic surface: 510.54	Hydrophilic surface: 147.601

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01981941
IFLAB-ZINC00952236