MMsINC Database Search


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MMsINC code: MMs02168693

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

O(C(OCC)CNC(=O)C(NC(=O)C)Cc1ccccc1)CC

InChI:

InChI=1/C17H26N2O4/c1-4-22-16(23-5-2)12-18-17(21)15(19-13(3)20)11-14-9-7-6-8-10-14/h6-10,15-16H,4-5,11-12H2,1-3H3,(H,18,21)(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2387 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -2.59284	SlogP: 1.24907	Reactive groups: 0

Topological Properties
Globularity: 0.134976	Sterimol/B1: 2.35981	Sterimol/B2: 3.63626	Sterimol/B3: 7.04877
Sterimol/B4: 7.67989	Sterimol/L: 15.2448

Surface and Volume Properties
Accessible surface: 632.516	Positive charged surface: 441.837	Negative charged surface: 190.678	Volume: 327.875
Hydrophobic surface: 512.025	Hydrophilic surface: 120.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.