MMsINC Database Search


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MMsINC code: MMs01166452

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCC)\NCCCCCC

InChI:

InChI=1/C17H26N2O3/c1-4-6-7-8-12-18-17(22-5-2)19-16(20)14-10-9-11-15(13-14)21-3/h9-11,13H,4-8,12H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1496 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -4.54214	SlogP: 3.3978	Reactive groups: 0

Topological Properties
Globularity: 0.0352643	Sterimol/B1: 2.89201	Sterimol/B2: 3.52427	Sterimol/B3: 4.05795
Sterimol/B4: 10.2703	Sterimol/L: 18.4591

Surface and Volume Properties
Accessible surface: 645.663	Positive charged surface: 486.023	Negative charged surface: 159.64	Volume: 321.625
Hydrophobic surface: 535.708	Hydrophilic surface: 109.955

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.