MMsINC Database Search


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MMsINC code: MMs00735761

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(CCCCN1CCCCC1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H22N2O3/c18-17(19)14-8-2-3-9-15(14)20-13-7-6-12-16-10-4-1-5-11-16/h2-3,8-9H,1,4-7,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9029 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.28107	SlogP: 3.2397	Reactive groups: 0

Topological Properties
Globularity: 0.0275604	Sterimol/B1: 3.06093	Sterimol/B2: 3.20927	Sterimol/B3: 3.36045
Sterimol/B4: 5.93956	Sterimol/L: 17.121

Surface and Volume Properties
Accessible surface: 549.658	Positive charged surface: 373.279	Negative charged surface: 176.379	Volume: 276.375
Hydrophobic surface: 470.88	Hydrophilic surface: 78.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00735762
CHEMBRIDGE-ZINC02885673