MMsINC Database Search


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MMsINC code: MMs01523682

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N)C1CCC1

InChI:

InChI=1/C12H14N2O2/c13-11(15)8-4-6-10(7-5-8)14-12(16)9-2-1-3-9/h4-7,9H,1-3H2,(H2,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6813 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.66317	SlogP: 1.5241	Reactive groups: 0

Topological Properties
Globularity: 0.048505	Sterimol/B1: 2.51277	Sterimol/B2: 2.91599	Sterimol/B3: 3.63861
Sterimol/B4: 5.16037	Sterimol/L: 14.3751

Surface and Volume Properties
Accessible surface: 439.062	Positive charged surface: 153.819	Negative charged surface: 117.707	Volume: 208.875
Hydrophobic surface: 301.375	Hydrophilic surface: 137.687

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.