MMsINC Database Search


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MMsINC code: MMs03860448

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O1CCCC1CNC(=O)CN(C(OCc1ccccc1)=O)C

InChI:

InChI=1/C16H22N2O4/c1-18(11-15(19)17-10-14-8-5-9-21-14)16(20)22-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4779 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.36943	SlogP: 1.8166	Reactive groups: 0

Topological Properties
Globularity: 0.0372285	Sterimol/B1: 2.15405	Sterimol/B2: 2.49095	Sterimol/B3: 5.0812
Sterimol/B4: 5.91564	Sterimol/L: 19.6811

Surface and Volume Properties
Accessible surface: 607.165	Positive charged surface: 448.441	Negative charged surface: 158.724	Volume: 302.625
Hydrophobic surface: 513.929	Hydrophilic surface: 93.236

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.