MMsINC Database Search


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MMsINC code: MMs02369817

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1Nc2c(cccc2)C1CN(C(=O)C)C

InChI:

InChI=1/C12H14N2O2/c1-8(15)14(2)7-10-9-5-3-4-6-11(9)13-12(10)16/h3-6,10H,7H2,1-2H3,(H,13,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.551 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.71934	SlogP: 1.2006	Reactive groups: 0

Topological Properties
Globularity: 0.0595331	Sterimol/B1: 2.35117	Sterimol/B2: 3.16654	Sterimol/B3: 3.80283
Sterimol/B4: 4.94786	Sterimol/L: 13.326

Surface and Volume Properties
Accessible surface: 421.963	Positive charged surface: 274.333	Negative charged surface: 147.63	Volume: 211.875
Hydrophobic surface: 326.881	Hydrophilic surface: 95.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.