MMsINC Database Search


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MMsINC code: MMs02065962

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1c2c(cc(cc2)C(OC)=O)C2NC(=O)N(C1(C2)C)c1cc(ccc1)C

InChI:

InChI=1/C20H20N2O4/c1-12-5-4-6-14(9-12)22-19(24)21-16-11-20(22,2)26-17-8-7-13(10-15(16)17)18(23)25-3/h4-10,16H,11H2,1-3H3,(H,21,24)/t16-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0925 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.87875	SlogP: 3.64672	Reactive groups: 0

Topological Properties
Globularity: 0.0865205	Sterimol/B1: 3.57311	Sterimol/B2: 4.79014	Sterimol/B3: 4.94658
Sterimol/B4: 5.03452	Sterimol/L: 17.6958

Surface and Volume Properties
Accessible surface: 586.36	Positive charged surface: 388.965	Negative charged surface: 197.395	Volume: 329.875
Hydrophobic surface: 465.016	Hydrophilic surface: 121.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.