MMsINC Database Search


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MMsINC code: MMs00807446

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CNC(C)c1ccccc1

InChI:

InChI=1/C15H16N2O2/c1-12(14-5-3-2-4-6-14)16-11-13-7-9-15(10-8-13)17(18)19/h2-10,12,16H,11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4883 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -4.01072	SlogP: 3.8075	Reactive groups: 0

Topological Properties
Globularity: 0.100931	Sterimol/B1: 2.22735	Sterimol/B2: 3.02124	Sterimol/B3: 4.14083
Sterimol/B4: 6.34163	Sterimol/L: 15.4191

Surface and Volume Properties
Accessible surface: 510.971	Positive charged surface: 256.784	Negative charged surface: 254.186	Volume: 255.375
Hydrophobic surface: 394.975	Hydrophilic surface: 115.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00807447
CHEMBRIDGE-ZINC04870068