MMsINC Database Search


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

MMsINC code: MMs00267388

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

OC(C)c1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C13H18N2O/c1-3-4-9-15-12-8-6-5-7-11(12)14-13(15)10(2)16/h5-8,10,16H,3-4,9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1445 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.67284	SlogP: 3.2516	Reactive groups: 0

Topological Properties
Globularity: 0.118977	Sterimol/B1: 2.60973	Sterimol/B2: 3.4965	Sterimol/B3: 4.00217
Sterimol/B4: 7.5436	Sterimol/L: 12.9628

Surface and Volume Properties
Accessible surface: 464.943	Positive charged surface: 306.266	Negative charged surface: 158.676	Volume: 229.875
Hydrophobic surface: 352.716	Hydrophilic surface: 112.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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.