MMsINC Database Search


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MMsINC code: MMs02225927

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C)c1cc2c(cc1OC)ccnc2-c1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C22H20N2O4/c1-25-17-9-13-5-7-23-21(15(13)11-19(17)27-3)22-16-12-20(28-4)18(26-2)10-14(16)6-8-24-22/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.034 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.18986	SlogP: 4.4844	Reactive groups: 0

Topological Properties
Globularity: 0.0683491	Sterimol/B1: 2.13955	Sterimol/B2: 4.53514	Sterimol/B3: 5.35576
Sterimol/B4: 6.44436	Sterimol/L: 17.9837

Surface and Volume Properties
Accessible surface: 616.62	Positive charged surface: 485.421	Negative charged surface: 111.266	Volume: 354.625
Hydrophobic surface: 565.787	Hydrophilic surface: 50.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.