MMsINC Database Search


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MMsINC code: MMs02090527

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)N1CCCC1)CC

InChI:

InChI=1/C20H22N2O4/c1-3-26-20(25)15-13(2)21-17(16(15)14-9-5-4-6-10-14)18(23)19(24)22-11-7-8-12-22/h4-6,9-10,21H,3,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8013 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.3536	SlogP: 2.97192	Reactive groups: 0

Topological Properties
Globularity: 0.0604054	Sterimol/B1: 2.10577	Sterimol/B2: 4.99162	Sterimol/B3: 5.54158
Sterimol/B4: 6.98516	Sterimol/L: 17.6269

Surface and Volume Properties
Accessible surface: 632.191	Positive charged surface: 429.593	Negative charged surface: 202.598	Volume: 343.5
Hydrophobic surface: 515.585	Hydrophilic surface: 116.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.