MMsINC Database Search


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MMsINC code: MMs00510792

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H20N2O4/c1-14-7-9-16(10-8-14)21-19(24)17-11-12-18(23)22(17)20(25)26-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8104 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.59203	SlogP: 3.52772	Reactive groups: 0

Topological Properties
Globularity: 0.0495692	Sterimol/B1: 2.48276	Sterimol/B2: 3.43518	Sterimol/B3: 4.09865
Sterimol/B4: 8.28605	Sterimol/L: 18.9089

Surface and Volume Properties
Accessible surface: 643.394	Positive charged surface: 383.128	Negative charged surface: 260.266	Volume: 335
Hydrophobic surface: 540.493	Hydrophilic surface: 102.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.