MMsINC Database Search


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MMsINC code: MMs00748249

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)CNC(=O)C2CCCCC2)ccc1)C

InChI:

InChI=1/C17H22N2O4/c1-23-17(22)13-8-5-9-14(10-13)19-15(20)11-18-16(21)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,11H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3469 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.99579	SlogP: 2.1082	Reactive groups: 0

Topological Properties
Globularity: 0.0380175	Sterimol/B1: 2.1407	Sterimol/B2: 3.03058	Sterimol/B3: 4.12424
Sterimol/B4: 8.36641	Sterimol/L: 17.8747

Surface and Volume Properties
Accessible surface: 597.152	Positive charged surface: 431.175	Negative charged surface: 165.977	Volume: 308.875
Hydrophobic surface: 471.416	Hydrophilic surface: 125.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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.