MMsINC Database Search


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MMsINC code: MMs00249169

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc2C=C(CN(C(=O)c3ccccc3)CCO)C(=O)Nc2cc1

InChI:

InChI=1/C20H20N2O4/c1-26-17-7-8-18-15(12-17)11-16(19(24)21-18)13-22(9-10-23)20(25)14-5-3-2-4-6-14/h2-8,11-12,23H,9-10,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.339 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.9071	SlogP: 2.1654	Reactive groups: 0

Topological Properties
Globularity: 0.0911305	Sterimol/B1: 2.8453	Sterimol/B2: 3.85022	Sterimol/B3: 4.46559
Sterimol/B4: 6.65503	Sterimol/L: 16.4687

Surface and Volume Properties
Accessible surface: 596.273	Positive charged surface: 412.759	Negative charged surface: 183.514	Volume: 331.75
Hydrophobic surface: 465.571	Hydrophilic surface: 130.702

Pharmacophoric Properties
Hydrogen bond donors: 2	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.