MMsINC Database Search


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MMsINC code: MMs01739236

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1N(CCC1)CC(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4994 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.88608	SlogP: 1.2475	Reactive groups: 0

Topological Properties
Globularity: 0.0753194	Sterimol/B1: 2.99571	Sterimol/B2: 3.20211	Sterimol/B3: 4.29288
Sterimol/B4: 4.81986	Sterimol/L: 13.6541

Surface and Volume Properties
Accessible surface: 441.705	Positive charged surface: 292.997	Negative charged surface: 148.708	Volume: 214.875
Hydrophobic surface: 357.446	Hydrophilic surface: 84.259

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.