MMsINC Database Search


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MMsINC code: MMs00108696

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)C1CCCN(C1)C(=O)c1ccccc1NC(=O)C)CC

InChI:

InChI=1/C17H22N2O4/c1-3-23-17(22)13-7-6-10-19(11-13)16(21)14-8-4-5-9-15(14)18-12(2)20/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3723 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.67871	SlogP: 2.0603	Reactive groups: 0

Topological Properties
Globularity: 0.0938153	Sterimol/B1: 2.46736	Sterimol/B2: 4.05456	Sterimol/B3: 4.91557
Sterimol/B4: 6.57159	Sterimol/L: 16.0084

Surface and Volume Properties
Accessible surface: 583.657	Positive charged surface: 391.052	Negative charged surface: 192.605	Volume: 309.125
Hydrophobic surface: 464.911	Hydrophilic surface: 118.746

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.