MMsINC Database Search


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MMsINC code: MMs01562143

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)Nc1ccccc1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9636 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.25214	SlogP: 2.91732	Reactive groups: 0

Topological Properties
Globularity: 0.0116404	Sterimol/B1: 2.25277	Sterimol/B2: 3.25667	Sterimol/B3: 3.51528
Sterimol/B4: 6.41587	Sterimol/L: 20.4266

Surface and Volume Properties
Accessible surface: 630.635	Positive charged surface: 391.576	Negative charged surface: 239.059	Volume: 333
Hydrophobic surface: 520.164	Hydrophilic surface: 110.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.