MMsINC Database Search


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MMsINC code: MMs00846728

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(CC)c1ccc(cc1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N2O/c1-2-19-13-9-7-12(8-10-13)11-16-17-14-5-3-4-6-15(14)18-16/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8948 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.81692	SlogP: 3.55237	Reactive groups: 0

Topological Properties
Globularity: 0.0974959	Sterimol/B1: 2.91646	Sterimol/B2: 3.19594	Sterimol/B3: 4.53074
Sterimol/B4: 5.89544	Sterimol/L: 16.0361

Surface and Volume Properties
Accessible surface: 520.337	Positive charged surface: 335.692	Negative charged surface: 184.645	Volume: 257
Hydrophobic surface: 450.684	Hydrophilic surface: 69.653

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.