MMsINC Database Search


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MMsINC code: MMs03003608

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=C(NCC)c1ccccc1C(=O)NCC

InChI:

InChI=1/C12H16N2O2/c1-3-13-11(15)9-7-5-6-8-10(9)12(16)14-4-2/h5-8H,3-4H2,1-2H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9587 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.33156	SlogP: 1.186	Reactive groups: 0

Topological Properties
Globularity: 0.0427337	Sterimol/B1: 2.38187	Sterimol/B2: 2.51358	Sterimol/B3: 3.98768
Sterimol/B4: 7.59139	Sterimol/L: 13.495

Surface and Volume Properties
Accessible surface: 463.617	Positive charged surface: 317.958	Negative charged surface: 145.659	Volume: 221.75
Hydrophobic surface: 353.515	Hydrophilic surface: 110.102

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.