MMsINC Database Search


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MMsINC code: MMs02384181

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1N(CC)CC

InChI:

InChI=1/C10H14N2O2/c1-3-11(4-2)9-7-5-6-8-10(9)12(13)14/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.498 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.75694	SlogP: 2.441	Reactive groups: 0

Topological Properties
Globularity: 0.342375	Sterimol/B1: 2.54808	Sterimol/B2: 3.43686	Sterimol/B3: 5.10189
Sterimol/B4: 5.42634	Sterimol/L: 10.8283

Surface and Volume Properties
Accessible surface: 391.275	Positive charged surface: 226.678	Negative charged surface: 164.597	Volume: 193.25
Hydrophobic surface: 277.8	Hydrophilic surface: 113.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.