MMsINC Database Search


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

MMsINC code: MMs03151359

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

Oc1ccc(cc1N=Nc1cc(C)c(cc1)C)CC

InChI:

InChI=1/C16H18N2O/c1-4-13-6-8-16(19)15(10-13)18-17-14-7-5-11(2)12(3)9-14/h5-10,19H,4H2,1-3H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5381 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.85271	SlogP: 4.98681	Reactive groups: 0

Topological Properties
Globularity: 0.0201497	Sterimol/B1: 2.06322	Sterimol/B2: 2.45157	Sterimol/B3: 3.57144
Sterimol/B4: 7.43967	Sterimol/L: 14.9997

Surface and Volume Properties
Accessible surface: 537.51	Positive charged surface: 325.49	Negative charged surface: 212.02	Volume: 266.5
Hydrophobic surface: 467.339	Hydrophilic surface: 70.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.