MMsINC Database Search


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MMsINC code: MMs01051110

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(CC)c1ccc(OCC)cc1NC(=O)CN1Cc2c(cccc2)C1=O

InChI:

InChI=1/C20H22N2O4/c1-3-25-15-9-10-18(26-4-2)17(11-15)21-19(23)13-22-12-14-7-5-6-8-16(14)20(22)24/h5-11H,3-4,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.698 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.29903	SlogP: 3.3449	Reactive groups: 0

Topological Properties
Globularity: 0.0522167	Sterimol/B1: 2.12365	Sterimol/B2: 3.83934	Sterimol/B3: 4.30116
Sterimol/B4: 11.6651	Sterimol/L: 16.4558

Surface and Volume Properties
Accessible surface: 659.724	Positive charged surface: 447.5	Negative charged surface: 212.224	Volume: 344.125
Hydrophobic surface: 519.092	Hydrophilic surface: 140.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.