MMsINC Database Search


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

MMsINC code: MMs00497734

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1cc2c(CC(N=C2Nc2ccc(OC)cc2)(C)C)cc1OC

InChI:

InChI=1/C20H24N2O3/c1-20(2)12-13-10-17(24-4)18(25-5)11-16(13)19(22-20)21-14-6-8-15(23-3)9-7-14/h6-11H,12H2,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.33 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.43907	SlogP: 3.90577	Reactive groups: 0

Topological Properties
Globularity: 0.0574961	Sterimol/B1: 2.09598	Sterimol/B2: 3.429	Sterimol/B3: 4.85188
Sterimol/B4: 9.02905	Sterimol/L: 18.6063

Surface and Volume Properties
Accessible surface: 616.462	Positive charged surface: 473.191	Negative charged surface: 143.271	Volume: 341.375
Hydrophobic surface: 538.352	Hydrophilic surface: 78.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.