MMsINC Database Search


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MMsINC code: MMs03468746

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CNCCCCC

InChI:

InChI=1/C12H18N2O2/c1-2-3-4-8-13-10-11-6-5-7-12(9-11)14(15)16/h5-7,9,13H,2-4,8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4324 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -3.47503	SlogP: 3.141	Reactive groups: 0

Topological Properties
Globularity: 0.0492781	Sterimol/B1: 2.88767	Sterimol/B2: 3.61974	Sterimol/B3: 4.32469
Sterimol/B4: 4.55358	Sterimol/L: 16.4666

Surface and Volume Properties
Accessible surface: 484.244	Positive charged surface: 301.455	Negative charged surface: 182.79	Volume: 229.25
Hydrophobic surface: 357.01	Hydrophilic surface: 127.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03468747
PUBCHEM-ZINC05973234