MMsINC Database Search


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

MMsINC code: MMs00074658

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OC(C)c1nc2c(n1C(C)c1ccccc1)cccc2

InChI:

InChI=1/C17H18N2O/c1-12(14-8-4-3-5-9-14)19-16-11-7-6-10-15(16)18-17(19)13(2)20/h3-13,20H,1-2H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7418 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.72375	SlogP: 3.8899	Reactive groups: 0

Topological Properties
Globularity: 0.282961	Sterimol/B1: 2.13133	Sterimol/B2: 3.92583	Sterimol/B3: 5.94039
Sterimol/B4: 6.70032	Sterimol/L: 12.6076

Surface and Volume Properties
Accessible surface: 497.231	Positive charged surface: 288.446	Negative charged surface: 208.785	Volume: 272.125
Hydrophobic surface: 391.243	Hydrophilic surface: 105.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.