MMsINC Database Search


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

MMsINC code: MMs00550518

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

Oc1ccccc1\C=N\N(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18N2O/c23-20-14-8-7-11-18(20)15-21-22(19-12-5-2-6-13-19)16-17-9-3-1-4-10-17/h1-15,23H,16H2/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.88 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.48844	SlogP: 4.6993	Reactive groups: 0

Topological Properties
Globularity: 0.130658	Sterimol/B1: 2.54618	Sterimol/B2: 3.08747	Sterimol/B3: 5.14612
Sterimol/B4: 9.21225	Sterimol/L: 14.7786

Surface and Volume Properties
Accessible surface: 561.83	Positive charged surface: 340	Negative charged surface: 221.83	Volume: 313.25
Hydrophobic surface: 511.033	Hydrophilic surface: 50.797

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.