MMsINC Database Search


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

MMsINC code: MMs02672247

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=CNC1CCCCc2c1cccc2

InChI:

InChI=1/C12H15NO/c14-9-13-12-8-4-2-6-10-5-1-3-7-11(10)12/h1,3,5,7,9,12H,2,4,6,8H2,(H,13,14)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7434 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.84337	SlogP: 2.29557	Reactive groups: 0

Topological Properties
Globularity: 0.360937	Sterimol/B1: 3.5055	Sterimol/B2: 3.86208	Sterimol/B3: 3.87781
Sterimol/B4: 5.4547	Sterimol/L: 9.94196

Surface and Volume Properties
Accessible surface: 381.677	Positive charged surface: 256.954	Negative charged surface: 124.723	Volume: 195.5
Hydrophobic surface: 320.538	Hydrophilic surface: 61.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.