MMsINC Database Search


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

MMsINC code: MMs03240725

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O1c2c(C=C(C3=NOC(C3)c3ccc(N(C)C)cc3)C1=O)cccc2

InChI:

InChI=1/C20H18N2O3/c1-22(2)15-9-7-13(8-10-15)19-12-17(21-25-19)16-11-14-5-3-4-6-18(14)24-20(16)23/h3-11,19H,12H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.622 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.06556	SlogP: 3.6681	Reactive groups: 0

Topological Properties
Globularity: 0.054287	Sterimol/B1: 3.14687	Sterimol/B2: 3.81877	Sterimol/B3: 4.34034
Sterimol/B4: 6.21457	Sterimol/L: 19.0288

Surface and Volume Properties
Accessible surface: 593.364	Positive charged surface: 372.232	Negative charged surface: 221.132	Volume: 321.375
Hydrophobic surface: 494.564	Hydrophilic surface: 98.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.