MMsINC Database Search


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

MMsINC code: MMs02577788

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1N(CC(C1)C(OCC(=O)NCc1ccccc1)=O)Cc1ccccc1

InChI:

InChI=1/C21H22N2O4/c24-19(22-12-16-7-3-1-4-8-16)15-27-21(26)18-11-20(25)23(14-18)13-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9232 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.5609	SlogP: 2.4275	Reactive groups: 0

Topological Properties
Globularity: 0.0363037	Sterimol/B1: 2.41158	Sterimol/B2: 3.63786	Sterimol/B3: 3.75474
Sterimol/B4: 5.32549	Sterimol/L: 22.2827

Surface and Volume Properties
Accessible surface: 675.468	Positive charged surface: 417.603	Negative charged surface: 257.865	Volume: 354.125
Hydrophobic surface: 546.512	Hydrophilic surface: 128.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.