MMsINC Database Search


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MMsINC code: MMs01402311

Type: Neutral
Formula: C₂₁H₂₀N₂O₆

SMILES:

O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NCCOC)=O

InChI:

InChI=1/C21H20N2O6/c1-28-10-9-22-18(24)13-29-21(27)15-7-8-16-17(11-15)20(26)23(19(16)25)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7928 kcal/mol

Physical Properties
Molecular Weight: 396.399 g/mol	logS: -4.39957	SlogP: 1.6686	Reactive groups: 0

Topological Properties
Globularity: 0.0338188	Sterimol/B1: 3.07563	Sterimol/B2: 3.31827	Sterimol/B3: 4.93322
Sterimol/B4: 5.35132	Sterimol/L: 22.4837

Surface and Volume Properties
Accessible surface: 699.253	Positive charged surface: 461.867	Negative charged surface: 237.386	Volume: 365.5
Hydrophobic surface: 525.15	Hydrophilic surface: 174.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.