MMsINC Database Search


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MMsINC code: MMs00901942

Type: Neutral
Formula: C₁₉H₂₈N₂O₄

SMILES:

O(C)c1ccc(cc1)CN1CC(CC1=O)C(=O)NCCCOC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0872 kcal/mol

Physical Properties
Molecular Weight: 348.443 g/mol	logS: -2.43404	SlogP: 2.2414	Reactive groups: 0

Topological Properties
Globularity: 0.0393493	Sterimol/B1: 3.01962	Sterimol/B2: 4.07632	Sterimol/B3: 4.41577
Sterimol/B4: 6.26174	Sterimol/L: 21.5919

Surface and Volume Properties
Accessible surface: 677.713	Positive charged surface: 505.94	Negative charged surface: 171.773	Volume: 354.375
Hydrophobic surface: 532.596	Hydrophilic surface: 145.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.