MMsINC Database Search


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

MMsINC code: MMs00081717

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

o1cccc1CNc1c2cc(ccc2ncc1C(OCC)=O)C

InChI:

InChI=1/C18H18N2O3/c1-3-22-18(21)15-11-19-16-7-6-12(2)9-14(16)17(15)20-10-13-5-4-8-23-13/h4-9,11H,3,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.195 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.47221	SlogP: 4.19142	Reactive groups: 0

Topological Properties
Globularity: 0.027758	Sterimol/B1: 2.78999	Sterimol/B2: 2.85266	Sterimol/B3: 4.28922
Sterimol/B4: 9.13495	Sterimol/L: 15.6483

Surface and Volume Properties
Accessible surface: 574.783	Positive charged surface: 362.704	Negative charged surface: 206.579	Volume: 302.75
Hydrophobic surface: 481.773	Hydrophilic surface: 93.01

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.