MMsINC Database Search


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

MMsINC code: MMs02521830

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(N1CC(CCC1)C)c1ccncc1

InChI:

InChI=1/C12H16N2O/c1-10-3-2-8-14(9-10)12(15)11-4-6-13-7-5-11/h4-7,10H,2-3,8-9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4395 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.1228	SlogP: 1.9537	Reactive groups: 0

Topological Properties
Globularity: 0.136137	Sterimol/B1: 2.02803	Sterimol/B2: 2.56601	Sterimol/B3: 3.71517
Sterimol/B4: 6.84228	Sterimol/L: 11.6031

Surface and Volume Properties
Accessible surface: 417.371	Positive charged surface: 314.396	Negative charged surface: 102.975	Volume: 210.625
Hydrophobic surface: 346.796	Hydrophilic surface: 70.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.