MMsINC Database Search


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

MMsINC code: MMs00259437

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

Oc1ccc(cc1)\C=N\N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H20N2O/c24-21-13-11-18(12-14-21)15-22-23(16-19-7-3-1-4-8-19)17-20-9-5-2-6-10-20/h1-15,24H,16-17H2/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.376 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.43248	SlogP: 4.9613	Reactive groups: 0

Topological Properties
Globularity: 0.087116	Sterimol/B1: 2.63474	Sterimol/B2: 2.80905	Sterimol/B3: 4.13546
Sterimol/B4: 11.2911	Sterimol/L: 15.2877

Surface and Volume Properties
Accessible surface: 600.439	Positive charged surface: 343.192	Negative charged surface: 257.247	Volume: 330.375
Hydrophobic surface: 520.527	Hydrophilic surface: 79.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.