MMsINC Database Search


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

MMsINC code: MMs03532412

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

OC1=C(C(=O)c2ccncc2)C(N(Cc2cccnc2)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C22H17N3O4/c26-17-5-1-4-16(11-17)19-18(20(27)15-6-9-23-10-7-15)21(28)22(29)25(19)13-14-3-2-8-24-12-14/h1-12,19,26,28H,13H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3564 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -2.75227	SlogP: 3.3226	Reactive groups: 1

Topological Properties
Globularity: 0.150323	Sterimol/B1: 2.80902	Sterimol/B2: 4.02756	Sterimol/B3: 5.41786
Sterimol/B4: 7.32159	Sterimol/L: 15.5824

Surface and Volume Properties
Accessible surface: 586.13	Positive charged surface: 390.551	Negative charged surface: 195.579	Volume: 351
Hydrophobic surface: 397.171	Hydrophilic surface: 188.959

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs03532413
PUBCHEM-ZINC06079817