MMsINC Database Search


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MMsINC code: MMs00233731

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1)CN1CCNC(=O)C1CC(OCC)=O

InChI:

InChI=1/C16H22N2O4/c1-3-22-15(19)10-14-16(20)17-7-8-18(14)11-12-5-4-6-13(9-12)21-2/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4829 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.24542	SlogP: 1.2152	Reactive groups: 1

Topological Properties
Globularity: 0.121039	Sterimol/B1: 2.1496	Sterimol/B2: 3.32539	Sterimol/B3: 4.0993
Sterimol/B4: 8.21862	Sterimol/L: 15.6562

Surface and Volume Properties
Accessible surface: 558.945	Positive charged surface: 417.946	Negative charged surface: 140.999	Volume: 296.875
Hydrophobic surface: 437.325	Hydrophilic surface: 121.62

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00233732
ASINEX-ZINC01236640