MMsINC Database Search


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MMsINC code: MMs00718681

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C(NC1CC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C12H14N2O2/c15-11(12(16)14-10-6-7-10)13-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4126 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.25596	SlogP: 0.8478	Reactive groups: 0

Topological Properties
Globularity: 0.0606086	Sterimol/B1: 2.36153	Sterimol/B2: 3.56646	Sterimol/B3: 3.84721
Sterimol/B4: 4.53917	Sterimol/L: 15.4334

Surface and Volume Properties
Accessible surface: 470.038	Positive charged surface: 283.724	Negative charged surface: 186.314	Volume: 217.75
Hydrophobic surface: 319.939	Hydrophilic surface: 150.099

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.