MMsINC Database Search


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MMsINC code: MMs01661920

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O=C1N(c2c(cccc2C)C)C(=O)CC1Nc1ccccc1C(OC)=O

InChI:

InChI=1/C20H20N2O4/c1-12-7-6-8-13(2)18(12)22-17(23)11-16(19(22)24)21-15-10-5-4-9-14(15)20(25)26-3/h4-10,16,21H,11H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.309 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.19252	SlogP: 2.83404	Reactive groups: 0

Topological Properties
Globularity: 0.126558	Sterimol/B1: 3.70791	Sterimol/B2: 3.94797	Sterimol/B3: 4.35348
Sterimol/B4: 6.76499	Sterimol/L: 15.7051

Surface and Volume Properties
Accessible surface: 601.638	Positive charged surface: 367.928	Negative charged surface: 233.71	Volume: 336
Hydrophobic surface: 520.919	Hydrophilic surface: 80.719

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.