MMsINC Database Search


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MMsINC code: MMs00897410

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(CC)c1cc2c(NC(=O)N(C3CCCC3)C2=O)cc1OCC

InChI:

InChI=1/C17H22N2O4/c1-3-22-14-9-12-13(10-15(14)23-4-2)18-17(21)19(16(12)20)11-7-5-6-8-11/h9-11H,3-8H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2484 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.54301	SlogP: 3.4143	Reactive groups: 0

Topological Properties
Globularity: 0.045295	Sterimol/B1: 2.45872	Sterimol/B2: 3.40605	Sterimol/B3: 3.49726
Sterimol/B4: 9.40975	Sterimol/L: 15.5574

Surface and Volume Properties
Accessible surface: 579.243	Positive charged surface: 420.112	Negative charged surface: 159.132	Volume: 303.125
Hydrophobic surface: 443.682	Hydrophilic surface: 135.561

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.