MMsINC Database Search


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MMsINC code: MMs01325969

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O1CCCC1CNC(=O)COC(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H22N2O4/c1-18(2)13-7-5-12(6-8-13)16(20)22-11-15(19)17-10-14-4-3-9-21-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.989 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.56161	SlogP: 1.2046	Reactive groups: 0

Topological Properties
Globularity: 0.0131991	Sterimol/B1: 3.10555	Sterimol/B2: 3.26583	Sterimol/B3: 4.01919
Sterimol/B4: 4.34009	Sterimol/L: 20.5484

Surface and Volume Properties
Accessible surface: 598.412	Positive charged surface: 454.483	Negative charged surface: 143.929	Volume: 300
Hydrophobic surface: 500.525	Hydrophilic surface: 97.887

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.