MMsINC Database Search


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MMsINC code: MMs01175284

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(CCCN/C(/OCC(C)C)=N\C(=O)c1ccccc1C)C

InChI:

InChI=1/C17H26N2O3/c1-13(2)12-22-17(18-10-7-11-21-4)19-16(20)15-9-6-5-8-14(15)3/h5-6,8-9,13H,7,10-12H2,1-4H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4343 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.63899	SlogP: 2.78992	Reactive groups: 0

Topological Properties
Globularity: 0.112554	Sterimol/B1: 2.20892	Sterimol/B2: 3.42864	Sterimol/B3: 6.1061
Sterimol/B4: 10.5014	Sterimol/L: 15.5666

Surface and Volume Properties
Accessible surface: 636.776	Positive charged surface: 465.932	Negative charged surface: 170.844	Volume: 323.875
Hydrophobic surface: 545.091	Hydrophilic surface: 91.685

Pharmacophoric Properties
Hydrogen bond donors: 1	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.