MMsINC Database Search


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MMsINC code: MMs00278242

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O=C1N(C2=C(C=C1C(=O)NCCOC)C(=O)CCC2)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O4/c1-13-6-8-14(9-7-13)22-17-4-3-5-18(23)15(17)12-16(20(22)25)19(24)21-10-11-26-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.782 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.96112	SlogP: 2.03772	Reactive groups: 1

Topological Properties
Globularity: 0.0718183	Sterimol/B1: 2.18102	Sterimol/B2: 3.59026	Sterimol/B3: 3.69009
Sterimol/B4: 11.6582	Sterimol/L: 15.2447

Surface and Volume Properties
Accessible surface: 627.887	Positive charged surface: 440.255	Negative charged surface: 187.632	Volume: 339
Hydrophobic surface: 520.874	Hydrophilic surface: 107.013

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.