MMsINC Database Search


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MMsINC code: MMs02637354

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN(CC1CC1)CCC

InChI:

InChI=1/C14H20N2O2/c1-2-8-15(10-12-6-7-12)11-13-4-3-5-14(9-13)16(17)18/h3-5,9,12H,2,6-8,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0398 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.20425	SlogP: 3.4832	Reactive groups: 0

Topological Properties
Globularity: 0.15573	Sterimol/B1: 2.04618	Sterimol/B2: 2.95428	Sterimol/B3: 4.284
Sterimol/B4: 8.92394	Sterimol/L: 13.2598

Surface and Volume Properties
Accessible surface: 501.521	Positive charged surface: 299.996	Negative charged surface: 201.525	Volume: 257.75
Hydrophobic surface: 352.812	Hydrophilic surface: 148.709

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

MMs02637355
PUBCHEM-ZINC00183380