MMsINC Database Search


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

MMsINC code: MMs03850537

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

Oc1ccc(cc1)/C(=N/N=C(c1ccccc1)c1ccccc1)/C

InChI:

InChI=1/C21H18N2O/c1-16(17-12-14-20(24)15-13-17)22-23-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,24H,1H3/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.81 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.50381	SlogP: 4.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0624724	Sterimol/B1: 2.07782	Sterimol/B2: 2.31348	Sterimol/B3: 3.74527
Sterimol/B4: 10.1062	Sterimol/L: 14.3483

Surface and Volume Properties
Accessible surface: 573.039	Positive charged surface: 329.658	Negative charged surface: 243.381	Volume: 322.75
Hydrophobic surface: 509.308	Hydrophilic surface: 63.731

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.