MMsINC Database Search


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MMsINC code: MMs02248051

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

OCCNC(C(=O)N(C)C)c1ccccc1

InChI:

InChI=1/C12H18N2O2/c1-14(2)12(16)11(13-8-9-15)10-6-4-3-5-7-10/h3-7,11,13,15H,8-9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6302 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -0.98942	SlogP: 0.4933	Reactive groups: 0

Topological Properties
Globularity: 0.236301	Sterimol/B1: 2.37029	Sterimol/B2: 2.53289	Sterimol/B3: 4.51897
Sterimol/B4: 8.2964	Sterimol/L: 11.6665

Surface and Volume Properties
Accessible surface: 466.534	Positive charged surface: 345.095	Negative charged surface: 121.439	Volume: 229.25
Hydrophobic surface: 387.986	Hydrophilic surface: 78.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.