MMsINC Database Search


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MMsINC code: MMs00962227

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1c(OC)cc(NC(=O)Cc2c3c(n(c2)C)cccc3)cc1OC

InChI:

InChI=1/C20H22N2O4/c1-22-12-13(15-7-5-6-8-16(15)22)9-19(23)21-14-10-17(24-2)20(26-4)18(11-14)25-3/h5-8,10-12H,9H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.026 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.75139	SlogP: 3.74447	Reactive groups: 0

Topological Properties
Globularity: 0.0965861	Sterimol/B1: 3.25655	Sterimol/B2: 3.90715	Sterimol/B3: 5.51985
Sterimol/B4: 6.92017	Sterimol/L: 16.6278

Surface and Volume Properties
Accessible surface: 645.774	Positive charged surface: 502.202	Negative charged surface: 140.207	Volume: 344.75
Hydrophobic surface: 577.242	Hydrophilic surface: 68.532

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.