MMsINC Database Search


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MMsINC code: MMs00578330

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O=C1N(c2c(CN1C)cccc2)CC(OCC)=O

InChI:

InChI=1/C13H16N2O3/c1-3-18-12(16)9-15-11-7-5-4-6-10(11)8-14(2)13(15)17/h4-7H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8467 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.07399	SlogP: 1.8879	Reactive groups: 1

Topological Properties
Globularity: 0.0716741	Sterimol/B1: 2.66223	Sterimol/B2: 3.63162	Sterimol/B3: 5.1931
Sterimol/B4: 5.76923	Sterimol/L: 13.3144

Surface and Volume Properties
Accessible surface: 478.276	Positive charged surface: 342.271	Negative charged surface: 136.005	Volume: 240.625
Hydrophobic surface: 384.2	Hydrophilic surface: 94.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.