MMsINC Database Search


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

MMsINC code: MMs00119022

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(\N=C\c3ccccc3O)ccc1)cc(cc2C)C

InChI:

InChI=1/C22H18N2O2/c1-14-10-15(2)21-19(11-14)24-22(26-21)16-7-5-8-18(12-16)23-13-17-6-3-4-9-20(17)25/h3-13,25H,1-2H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1301 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.89773	SlogP: 5.56784	Reactive groups: 0

Topological Properties
Globularity: 0.0163723	Sterimol/B1: 2.30662	Sterimol/B2: 2.85967	Sterimol/B3: 3.41842
Sterimol/B4: 8.91278	Sterimol/L: 18.8068

Surface and Volume Properties
Accessible surface: 643.213	Positive charged surface: 384.323	Negative charged surface: 258.891	Volume: 337.75
Hydrophobic surface: 556.195	Hydrophilic surface: 87.018

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.