MMsINC Database Search


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

MMsINC code: MMs01106315

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

Oc1ccc(cc1)/C(=N\N=C(/CC)\c1ccc(O)cc1)/CC

InChI:

InChI=1/C18H20N2O2/c1-3-17(13-5-9-15(21)10-6-13)19-20-18(4-2)14-7-11-16(22)12-8-14/h5-12,21-22H,3-4H2,1-2H3/b19-17-,20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8856 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.78486	SlogP: 4.1112	Reactive groups: 0

Topological Properties
Globularity: 0.0757307	Sterimol/B1: 2.07548	Sterimol/B2: 2.5701	Sterimol/B3: 3.89631
Sterimol/B4: 9.39856	Sterimol/L: 15.4309

Surface and Volume Properties
Accessible surface: 559.513	Positive charged surface: 342.278	Negative charged surface: 217.236	Volume: 302.25
Hydrophobic surface: 399.373	Hydrophilic surface: 160.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.