MMsINC Database Search


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MMsINC code: MMs01056019

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(CC)c1ccccc1CNCc1c2c([nH]c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C20H22N2O4/c1-3-26-18-7-5-4-6-13(18)11-21-12-16-15-9-8-14(25-2)10-17(15)22-19(16)20(23)24/h4-10,21-22H,3,11-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0033 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.73347	SlogP: 4.096	Reactive groups: 0

Topological Properties
Globularity: 0.0717365	Sterimol/B1: 2.84633	Sterimol/B2: 3.942	Sterimol/B3: 4.19867
Sterimol/B4: 8.76155	Sterimol/L: 16.6

Surface and Volume Properties
Accessible surface: 627.011	Positive charged surface: 422.422	Negative charged surface: 198.624	Volume: 342.75
Hydrophobic surface: 474.794	Hydrophilic surface: 152.217

Pharmacophoric Properties
Hydrogen bond donors: 4	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.