MMsINC Database Search


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MMsINC code: MMs00633367

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1N(C(=O)CC1)c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0181 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.70838	SlogP: 1.406	Reactive groups: 0

Topological Properties
Globularity: 0.055447	Sterimol/B1: 2.33932	Sterimol/B2: 3.38408	Sterimol/B3: 3.86477
Sterimol/B4: 4.83385	Sterimol/L: 13.0281

Surface and Volume Properties
Accessible surface: 432.774	Positive charged surface: 297.559	Negative charged surface: 135.215	Volume: 214.875
Hydrophobic surface: 353.902	Hydrophilic surface: 78.872

Pharmacophoric Properties
Hydrogen bond donors: 0	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.