MMsINC Database Search


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

MMsINC code: MMs01364351

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O1CCN(CC1)C(CC(O)=O)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C18H20N2O4/c21-17(22)12-16(20-7-9-24-10-8-20)18(23)19-15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16H,7-10,12H2,(H,19,23)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.429 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.53198	SlogP: 1.9538	Reactive groups: 0

Topological Properties
Globularity: 0.101907	Sterimol/B1: 3.62308	Sterimol/B2: 4.43764	Sterimol/B3: 4.44744
Sterimol/B4: 5.81559	Sterimol/L: 16.9053

Surface and Volume Properties
Accessible surface: 557.842	Positive charged surface: 368.594	Negative charged surface: 178.001	Volume: 307.625
Hydrophobic surface: 448.26	Hydrophilic surface: 109.582

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.