MMsINC Database Search


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MMsINC code: MMs00073689

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)NC1(C)C

InChI:

InChI=1/C12H14N2O2/c1-12(2)10(15)14(11(16)13-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3858 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.45681	SlogP: 1.7834	Reactive groups: 0

Topological Properties
Globularity: 0.166128	Sterimol/B1: 2.18045	Sterimol/B2: 2.72874	Sterimol/B3: 5.15097
Sterimol/B4: 5.64481	Sterimol/L: 12.4304

Surface and Volume Properties
Accessible surface: 424.033	Positive charged surface: 257.938	Negative charged surface: 166.096	Volume: 214.75
Hydrophobic surface: 291.717	Hydrophilic surface: 132.316

Pharmacophoric Properties
Hydrogen bond donors: 1	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.