MMsINC Database Search


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MMsINC code: MMs01758528

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C20H20N2O4/c1-25-15-9-7-13(8-10-15)19(23)22-18(20(24)26-2)11-14-12-21-17-6-4-3-5-16(14)17/h3-10,12,18,21H,11H2,1-2H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2578 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.10883	SlogP: 2.69057	Reactive groups: 0

Topological Properties
Globularity: 0.118905	Sterimol/B1: 3.15116	Sterimol/B2: 5.09308	Sterimol/B3: 5.10534
Sterimol/B4: 8.18209	Sterimol/L: 16.4136

Surface and Volume Properties
Accessible surface: 624.389	Positive charged surface: 407.888	Negative charged surface: 212.94	Volume: 338.625
Hydrophobic surface: 514.77	Hydrophilic surface: 109.619

Pharmacophoric Properties
Hydrogen bond donors: 2	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.