MMsINC Database Search


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MMsINC code: MMs00654362

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O1CCOC12CCN(CC2)C(=O)c1cccnc1

InChI:

InChI=1/C13H16N2O3/c16-12(11-2-1-5-14-10-11)15-6-3-13(4-7-15)17-8-9-18-13/h1-2,5,10H,3-4,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5408 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.20934	SlogP: 1.0607	Reactive groups: 0

Topological Properties
Globularity: 0.0939557	Sterimol/B1: 2.37759	Sterimol/B2: 2.57968	Sterimol/B3: 3.75408
Sterimol/B4: 5.69138	Sterimol/L: 13.9787

Surface and Volume Properties
Accessible surface: 450.792	Positive charged surface: 351.433	Negative charged surface: 99.3584	Volume: 235.5
Hydrophobic surface: 387.055	Hydrophilic surface: 63.737

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.