MMsINC Database Search


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

MMsINC code: MMs00190470

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1N(C(C(=O)Nc2cc(ccc2)C(OCC)=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N2O5/c1-3-27-20(26)13-7-6-8-14(11-13)21-17(23)12(2)22-18(24)15-9-4-5-10-16(15)19(22)25/h4-12H,3H2,1-2H3,(H,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8884 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.96731	SlogP: 2.4865	Reactive groups: 0

Topological Properties
Globularity: 0.0454969	Sterimol/B1: 3.20582	Sterimol/B2: 3.36465	Sterimol/B3: 4.20182
Sterimol/B4: 5.6995	Sterimol/L: 20.741

Surface and Volume Properties
Accessible surface: 633.328	Positive charged surface: 372.341	Negative charged surface: 260.987	Volume: 338.375
Hydrophobic surface: 461.481	Hydrophilic surface: 171.847

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