MMsINC Database Search


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MMsINC code: MMs00646367

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O(C)c1c2c(cccc2)c(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C22H18N2O4/c1-28-19-11-10-18(14-6-2-3-7-15(14)19)23-20(25)12-13-24-21(26)16-8-4-5-9-17(16)22(24)27/h2-11H,12-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3914 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -5.74134	SlogP: 3.4732	Reactive groups: 0

Topological Properties
Globularity: 0.0288181	Sterimol/B1: 1.98285	Sterimol/B2: 3.80892	Sterimol/B3: 3.90208
Sterimol/B4: 8.41829	Sterimol/L: 19.5962

Surface and Volume Properties
Accessible surface: 637.281	Positive charged surface: 378.974	Negative charged surface: 246.824	Volume: 345.375
Hydrophobic surface: 524.616	Hydrophilic surface: 112.665

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.