MMsINC Database Search


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MMsINC code: MMs03160196

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O=C(NC1CCCCC1)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H23N3O4/c21-16(18-13-5-2-1-3-6-13)7-4-8-17(22)19-14-9-11-15(12-10-14)20(23)24/h9-13H,1-8H2,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0417 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -3.98652	SlogP: 3.1525	Reactive groups: 0

Topological Properties
Globularity: 0.0284148	Sterimol/B1: 2.82014	Sterimol/B2: 3.89144	Sterimol/B3: 4.25173
Sterimol/B4: 4.35195	Sterimol/L: 21.2214

Surface and Volume Properties
Accessible surface: 621.186	Positive charged surface: 397.417	Negative charged surface: 223.77	Volume: 317
Hydrophobic surface: 457.901	Hydrophilic surface: 163.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.