MMsINC Database Search


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MMsINC code: MMs03498159

Type: Neutral
Formula: C₁₉H₂₈N₂O₄

SMILES:

O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NCCCOC)cccc2

InChI:

InChI=1/C19H28N2O4/c1-19(2,3)25-18(23)21-13-15-9-6-5-8-14(15)12-16(21)17(22)20-10-7-11-24-4/h5-6,8-9,16H,7,10-13H2,1-4H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2543 kcal/mol

Physical Properties
Molecular Weight: 348.443 g/mol	logS: -3.18432	SlogP: 2.76747	Reactive groups: 0

Topological Properties
Globularity: 0.0704481	Sterimol/B1: 3.25031	Sterimol/B2: 3.56537	Sterimol/B3: 4.04541
Sterimol/B4: 8.90564	Sterimol/L: 18.3394

Surface and Volume Properties
Accessible surface: 647.061	Positive charged surface: 482.6	Negative charged surface: 164.461	Volume: 352.125
Hydrophobic surface: 542.972	Hydrophilic surface: 104.089

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.