MMsINC Database Search


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MMsINC code: MMs00277382

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CCNC1CCCCC1

InChI:

InChI=1/C14H20N2O2/c17-16(18)14-8-6-12(7-9-14)10-11-15-13-4-2-1-3-5-13/h6-9,13,15H,1-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7782 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.44822	SlogP: 3.05957	Reactive groups: 0

Topological Properties
Globularity: 0.0638685	Sterimol/B1: 2.69264	Sterimol/B2: 3.35787	Sterimol/B3: 4.49631
Sterimol/B4: 4.52064	Sterimol/L: 16.0393

Surface and Volume Properties
Accessible surface: 500.033	Positive charged surface: 313.407	Negative charged surface: 186.625	Volume: 252.625
Hydrophobic surface: 401.904	Hydrophilic surface: 98.129

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

MMs00277383
ASINEX-ZINC02746020