MMsINC Database Search


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

MMsINC code: MMs00083283

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(Nc1ccccc1)N1CCCCC1

InChI:

InChI=1/C12H16N2O/c15-12(14-9-5-2-6-10-14)13-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6209 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.07635	SlogP: 2.7044	Reactive groups: 0

Topological Properties
Globularity: 0.0408571	Sterimol/B1: 2.92682	Sterimol/B2: 3.25188	Sterimol/B3: 3.53464
Sterimol/B4: 4.03913	Sterimol/L: 13.8244

Surface and Volume Properties
Accessible surface: 423.293	Positive charged surface: 296.899	Negative charged surface: 126.395	Volume: 208.375
Hydrophobic surface: 390.73	Hydrophilic surface: 32.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.