MMsINC Database Search


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MMsINC code: MMs01611637

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O=C1N(CCOC(=O)CCCc2c3c([nH]c2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C22H20N2O4/c25-20(11-5-6-15-14-23-19-10-4-3-7-16(15)19)28-13-12-24-21(26)17-8-1-2-9-18(17)22(24)27/h1-4,7-10,14,23H,5-6,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4862 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.54586	SlogP: 3.32997	Reactive groups: 1

Topological Properties
Globularity: 0.0680634	Sterimol/B1: 2.53209	Sterimol/B2: 3.28483	Sterimol/B3: 5.10804
Sterimol/B4: 7.65164	Sterimol/L: 18.0168

Surface and Volume Properties
Accessible surface: 669.619	Positive charged surface: 405.268	Negative charged surface: 259.632	Volume: 359.5
Hydrophobic surface: 520.149	Hydrophilic surface: 149.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.