MMsINC Database Search


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

MMsINC code: MMs00201752

Type: Tautomer
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1/C(=C(\O)/C)/C(N(Cc2cccnc2)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H22N2O3/c1-13(2)16-6-8-17(9-7-16)19-18(14(3)24)20(25)21(26)23(19)12-15-5-4-10-22-11-15/h4-11,13,19,24H,12H2,1-3H3/b18-14+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0097 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.11618	SlogP: 4.0515	Reactive groups: 1

Topological Properties
Globularity: 0.142748	Sterimol/B1: 2.17522	Sterimol/B2: 4.08163	Sterimol/B3: 4.26873
Sterimol/B4: 9.37841	Sterimol/L: 15.9577

Surface and Volume Properties
Accessible surface: 603.425	Positive charged surface: 392.051	Negative charged surface: 211.373	Volume: 344.875
Hydrophobic surface: 442.768	Hydrophilic surface: 160.657

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00201750
ASINEX-ZINC00870983