MMsINC Database Search


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MMsINC code: MMs00978129

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)c1c2c(CN(CCOC)C2=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.806 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.03764	SlogP: 3.2062	Reactive groups: 0

Topological Properties
Globularity: 0.0845266	Sterimol/B1: 3.1263	Sterimol/B2: 3.70022	Sterimol/B3: 4.95768
Sterimol/B4: 7.78728	Sterimol/L: 17.1105

Surface and Volume Properties
Accessible surface: 637.802	Positive charged surface: 465.802	Negative charged surface: 172	Volume: 344.375
Hydrophobic surface: 553.402	Hydrophilic surface: 84.4

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.