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MMsINC code: MMs00711241

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(CCCCCCN1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H26N2O3/c20-19(21)16-8-10-17(11-9-16)22-15-7-2-1-4-12-18-13-5-3-6-14-18/h8-11H,1-7,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4448 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.68461	SlogP: 4.0199	Reactive groups: 0

Topological Properties
Globularity: 0.0178009	Sterimol/B1: 2.92474	Sterimol/B2: 3.13342	Sterimol/B3: 3.50546
Sterimol/B4: 4.97448	Sterimol/L: 21.2956

Surface and Volume Properties
Accessible surface: 614.68	Positive charged surface: 422.651	Negative charged surface: 192.029	Volume: 315.375
Hydrophobic surface: 523.429	Hydrophilic surface: 91.251

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00711242
CHEMBRIDGE-ZINC02494468