MMsINC Database Search


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MMsINC code: MMs00806842

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O(CCCC[NH+]1CCC(CC1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H24N2O3/c1-14-7-10-17(11-8-14)9-2-3-12-21-16-6-4-5-15(13-16)18(19)20/h4-6,13-14H,2-3,7-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.773 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -3.7719	SlogP: 2.0686	Reactive groups: 0

Topological Properties
Globularity: 0.023724	Sterimol/B1: 3.06015	Sterimol/B2: 3.51757	Sterimol/B3: 3.55826
Sterimol/B4: 5.04826	Sterimol/L: 20.302

Surface and Volume Properties
Accessible surface: 579.39	Positive charged surface: 399.369	Negative charged surface: 180.021	Volume: 300.125
Hydrophobic surface: 449.934	Hydrophilic surface: 129.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00806841
CHEMBRIDGE-ZINC04868961