MMsINC Database Search


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MMsINC code: MMs03235973

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)CC)ccc1)CC

InChI:

InChI=1/C12H16N2O2/c1-3-11(15)13-9-6-5-7-10(8-9)14-12(16)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)=51.0856 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.20732	SlogP: 2.3836	Reactive groups: 0

Topological Properties
Globularity: 0.0214995	Sterimol/B1: 2.54628	Sterimol/B2: 3.19295	Sterimol/B3: 3.21814
Sterimol/B4: 4.86903	Sterimol/L: 16.7701

Surface and Volume Properties
Accessible surface: 470.572	Positive charged surface: 321.636	Negative charged surface: 148.936	Volume: 219.625
Hydrophobic surface: 341.401	Hydrophilic surface: 129.171

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.