MMsINC Database Search


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MMsINC code: MMs00348293

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1cc2c(cc1OC)ccnc2-c1c2cc(OC)c(OC)cc2[nH]c1

InChI:

InChI=1/C21H20N2O4/c1-24-17-7-12-5-6-22-21(13(12)8-18(17)25-2)15-11-23-16-10-20(27-4)19(26-3)9-14(15)16/h5-11,23H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.87 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.89122	SlogP: 4.4175	Reactive groups: 0

Topological Properties
Globularity: 0.0620447	Sterimol/B1: 2.57245	Sterimol/B2: 4.43562	Sterimol/B3: 5.31593
Sterimol/B4: 6.16084	Sterimol/L: 18.1044

Surface and Volume Properties
Accessible surface: 626.648	Positive charged surface: 487.997	Negative charged surface: 122.457	Volume: 344.75
Hydrophobic surface: 544.709	Hydrophilic surface: 81.939

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.