MMsINC Database Search


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MMsINC code: MMs00820805

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN(Cc1ccccc1)CC

InChI:

InChI=1/C16H18N2O2/c1-2-17(12-14-7-4-3-5-8-14)13-15-9-6-10-16(11-15)18(19)20/h3-11H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1417 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -4.14167	SlogP: 4.1497	Reactive groups: 0

Topological Properties
Globularity: 0.207067	Sterimol/B1: 2.26367	Sterimol/B2: 3.5419	Sterimol/B3: 5.27821
Sterimol/B4: 7.7822	Sterimol/L: 14.003

Surface and Volume Properties
Accessible surface: 509.359	Positive charged surface: 275.365	Negative charged surface: 233.994	Volume: 272.25
Hydrophobic surface: 395.927	Hydrophilic surface: 113.432

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

MMs00820806
CHEMBRIDGE-ZINC04988693