MMsINC Database Search


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MMsINC code: MMs00710699

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1CN(CCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3852 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -3.09076	SlogP: 3.0931	Reactive groups: 0

Topological Properties
Globularity: 0.0832867	Sterimol/B1: 2.17011	Sterimol/B2: 4.10274	Sterimol/B3: 4.20298
Sterimol/B4: 4.87493	Sterimol/L: 14.5991

Surface and Volume Properties
Accessible surface: 448.718	Positive charged surface: 297.459	Negative charged surface: 151.258	Volume: 226.375
Hydrophobic surface: 359.386	Hydrophilic surface: 89.332

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

MMs00710700
CHEMBRIDGE-ZINC02489825