MMsINC Database Search


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MMsINC code: MMs01779277

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

Oc1nc2c(cccc2)c(c1)CNCCCO

InChI:

InChI=1/C13H16N2O2/c16-7-3-6-14-9-10-8-13(17)15-12-5-2-1-4-11(10)12/h1-2,4-5,8,14,16H,3,6-7,9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0725 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -1.66246	SlogP: 1.6788	Reactive groups: 0

Topological Properties
Globularity: 0.0618951	Sterimol/B1: 2.48089	Sterimol/B2: 3.08745	Sterimol/B3: 3.28009
Sterimol/B4: 7.85082	Sterimol/L: 14.5277

Surface and Volume Properties
Accessible surface: 473.262	Positive charged surface: 317.695	Negative charged surface: 150.888	Volume: 230.75
Hydrophobic surface: 316.534	Hydrophilic surface: 156.728

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01779278
IBS-ZINC01869974