MMsINC Database Search


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MMsINC code: MMs03252185

Type: Neutral
Formula: C₁₀H₁₅N₂O₂+

SMILES:

O=[N+]([O-])CCC[n+]1ccc(cc1C)C

InChI:

InChI=1/C10H15N2O2/c1-9-4-7-11(10(2)8-9)5-3-6-12(13)14/h4,7-8H,3,5-6H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4366 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -1.74615	SlogP: 1.52414	Reactive groups: 1

Topological Properties
Globularity: 0.090082	Sterimol/B1: 3.25434	Sterimol/B2: 3.59394	Sterimol/B3: 3.64825
Sterimol/B4: 4.64613	Sterimol/L: 13.4542

Surface and Volume Properties
Accessible surface: 415.811	Positive charged surface: 253.463	Negative charged surface: 162.348	Volume: 194.5
Hydrophobic surface: 303.873	Hydrophilic surface: 111.938

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

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Ions/Tautomers related molecules: no related molecules available.