MMsINC Database Search


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MMsINC code: MMs00926710

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCCC

InChI:

InChI=1/C12H18N2O2/c1-5-6-13-12(16)11-7(2)10(9(4)15)8(3)14-11/h14H,5-6H2,1-4H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6406 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -1.44226	SlogP: 1.97394	Reactive groups: 0

Topological Properties
Globularity: 0.0371319	Sterimol/B1: 2.96882	Sterimol/B2: 3.4094	Sterimol/B3: 4.45686
Sterimol/B4: 4.79316	Sterimol/L: 15.1291

Surface and Volume Properties
Accessible surface: 474.763	Positive charged surface: 310.192	Negative charged surface: 164.571	Volume: 229.625
Hydrophobic surface: 348.534	Hydrophilic surface: 126.229

Pharmacophoric Properties
Hydrogen bond donors: 2	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.