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MMsINC code: MMs01981941

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.482 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -6.31043	SlogP: 5.31492	Reactive groups: 0

Topological Properties
Globularity: 0.220546	Sterimol/B1: 2.20902	Sterimol/B2: 4.73017	Sterimol/B3: 6.00859
Sterimol/B4: 10.25	Sterimol/L: 15.5829

Surface and Volume Properties
Accessible surface: 670.073	Positive charged surface: 415.627	Negative charged surface: 239.242	Volume: 378
Hydrophobic surface: 510.485	Hydrophilic surface: 159.588

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01981942
IFLAB-ZINC00952236