MMsINC Database Search


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MMsINC code: MMs03706114

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(CCCNC(=O)c1ccc(NC(=O)CCCC)cc1)CC

InChI:

InChI=1/C17H26N2O3/c1-3-5-7-16(20)19-15-10-8-14(9-11-15)17(21)18-12-6-13-22-4-2/h8-11H,3-7,12-13H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.999 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.64429	SlogP: 2.9717	Reactive groups: 0

Topological Properties
Globularity: 0.0114699	Sterimol/B1: 2.25731	Sterimol/B2: 2.55732	Sterimol/B3: 3.27915
Sterimol/B4: 8.24255	Sterimol/L: 22.1987

Surface and Volume Properties
Accessible surface: 658.936	Positive charged surface: 480.093	Negative charged surface: 178.843	Volume: 318.75
Hydrophobic surface: 516.16	Hydrophilic surface: 142.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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.