MMsINC Database Search


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MMsINC code: MMs01146442

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OC(C)C)\N1CCCC1

InChI:

InChI=1/C16H22N2O3/c1-12(2)21-16(18-9-4-5-10-18)17-15(19)13-7-6-8-14(11-13)20-3/h6-8,11-12H,4-5,9-10H2,1-3H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7425 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.2411	SlogP: 2.7122	Reactive groups: 0

Topological Properties
Globularity: 0.0749116	Sterimol/B1: 2.07294	Sterimol/B2: 2.78382	Sterimol/B3: 4.76065
Sterimol/B4: 8.58806	Sterimol/L: 14.6548

Surface and Volume Properties
Accessible surface: 566.879	Positive charged surface: 424.432	Negative charged surface: 142.447	Volume: 294.875
Hydrophobic surface: 482.859	Hydrophilic surface: 84.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.