MMsINC Database Search


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MMsINC code: MMs00345633

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O1CCN(CC1)CC(O)COc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H22N2O4/c1-12(18)16-13-2-4-15(5-3-13)21-11-14(19)10-17-6-8-20-9-7-17/h2-5,14,19H,6-11H2,1H3,(H,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9581 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -1.63154	SlogP: 0.7169	Reactive groups: 0

Topological Properties
Globularity: 0.0293868	Sterimol/B1: 2.84042	Sterimol/B2: 3.57547	Sterimol/B3: 3.87759
Sterimol/B4: 4.20527	Sterimol/L: 19.1829

Surface and Volume Properties
Accessible surface: 570.757	Positive charged surface: 423.018	Negative charged surface: 147.739	Volume: 287.625
Hydrophobic surface: 457.544	Hydrophilic surface: 113.213

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00345634
ASINEX-ZINC04510664