MMsINC Database Search


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

MMsINC code: MMs01360192

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C21H20N2O4/c1-14-11-17(16-8-4-5-9-18(16)23-14)21(25)27-13-20(24)22-12-15-7-3-6-10-19(15)26-2/h3-11H,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5881 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.65939	SlogP: 3.29142	Reactive groups: 0

Topological Properties
Globularity: 0.0562767	Sterimol/B1: 2.06462	Sterimol/B2: 4.27798	Sterimol/B3: 5.05345
Sterimol/B4: 8.78795	Sterimol/L: 19.4435

Surface and Volume Properties
Accessible surface: 661.479	Positive charged surface: 429.365	Negative charged surface: 227.071	Volume: 352.375
Hydrophobic surface: 558.539	Hydrophilic surface: 102.94

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.