MMsINC Database Search


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

MMsINC code: MMs00761599

Type: Tautomer
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1/C(=C(/O)\c2ccccc2)/C(N(CCO)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H22N2O4/c1-22(2)16-10-8-14(9-11-16)18-17(19(25)15-6-4-3-5-7-15)20(26)21(27)23(18)12-13-24/h3-11,18,24-25H,12-13H2,1-2H3/b19-17-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.266 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.58747	SlogP: 2.2621	Reactive groups: 1

Topological Properties
Globularity: 0.268576	Sterimol/B1: 3.24038	Sterimol/B2: 3.97381	Sterimol/B3: 5.85348
Sterimol/B4: 7.1166	Sterimol/L: 13.9357

Surface and Volume Properties
Accessible surface: 595.904	Positive charged surface: 425.05	Negative charged surface: 170.854	Volume: 350.875
Hydrophobic surface: 439.907	Hydrophilic surface: 155.997

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs00761596
CHEMBRIDGE-ZINC04095387