MMsINC Database Search


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MMsINC code: MMs00752363

Type: Neutral
Formula: C₁₅H₂₄N₂O₃

SMILES:

O(CCCCCN(CC)CC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H24N2O3/c1-3-16(4-2)12-6-5-7-13-20-15-10-8-14(9-11-15)17(18)19/h8-11H,3-7,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1399 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -3.38311	SlogP: 3.4857	Reactive groups: 0

Topological Properties
Globularity: 0.0273517	Sterimol/B1: 2.25407	Sterimol/B2: 2.45005	Sterimol/B3: 4.31721
Sterimol/B4: 6.27832	Sterimol/L: 19.2108

Surface and Volume Properties
Accessible surface: 581.743	Positive charged surface: 376.358	Negative charged surface: 205.385	Volume: 289.875
Hydrophobic surface: 447.837	Hydrophilic surface: 133.906

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

MMs00752364
CHEMBRIDGE-ZINC03106086