MMsINC Database Search


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

MMsINC code: MMs02797768

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)c1nccc2c1cccc2

InChI:

InChI=1/C20H20N2O3/c1-24-17-8-7-14(13-18(17)25-2)9-11-22-20(23)19-16-6-4-3-5-15(16)10-12-21-19/h3-8,10,12-13H,9,11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.646 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.2338	SlogP: 3.22447	Reactive groups: 0

Topological Properties
Globularity: 0.0759214	Sterimol/B1: 2.35425	Sterimol/B2: 3.50712	Sterimol/B3: 4.77976
Sterimol/B4: 6.61908	Sterimol/L: 19.069

Surface and Volume Properties
Accessible surface: 620.993	Positive charged surface: 438.605	Negative charged surface: 171.574	Volume: 327.5
Hydrophobic surface: 548.958	Hydrophilic surface: 72.035

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.