MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01609922

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)NC

InChI:

InChI=1/C12H14N2O2/c1-13-12(16)9-4-6-10(7-5-9)14-8-2-3-11(14)15/h4-7H,2-3,8H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9695 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.85964	SlogP: 1.173	Reactive groups: 0

Topological Properties
Globularity: 0.0181364	Sterimol/B1: 2.69258	Sterimol/B2: 2.86669	Sterimol/B3: 3.75206
Sterimol/B4: 4.33416	Sterimol/L: 14.4573

Surface and Volume Properties
Accessible surface: 440.249	Positive charged surface: 304.85	Negative charged surface: 135.399	Volume: 213.75
Hydrophobic surface: 352.821	Hydrophilic surface: 87.428

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.