MMsINC Database Search


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MMsINC code: MMs03081631

Type: Neutral
Formula: C₁₇H₂₇N₃O₃

SMILES:

O=C(NCCCCCCCC(=O)NO)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H27N3O3/c1-20(2)15-11-9-14(10-12-15)17(22)18-13-7-5-3-4-6-8-16(21)19-23/h9-12,23H,3-8,13H2,1-2H3,(H,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1105 kcal/mol

Physical Properties
Molecular Weight: 321.421 g/mol	logS: -3.05804	SlogP: 2.3284	Reactive groups: 0

Topological Properties
Globularity: 0.00756443	Sterimol/B1: 2.37628	Sterimol/B2: 2.51395	Sterimol/B3: 4.26596
Sterimol/B4: 4.51877	Sterimol/L: 24.0555

Surface and Volume Properties
Accessible surface: 659.451	Positive charged surface: 489.638	Negative charged surface: 169.813	Volume: 329.75
Hydrophobic surface: 486.302	Hydrophilic surface: 173.149

Pharmacophoric Properties
Hydrogen bond donors: 3	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.