MMsINC Database Search


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

MMsINC code: MMs03532442

Type: Tautomer
Formula: C₂₂H₂₃N₃O₅

SMILES:

O1CCN(CC1)CCN1C(C(C(=O)c2ccncc2)=C(O)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C22H23N3O5/c26-17-3-1-2-16(14-17)19-18(20(27)15-4-6-23-7-5-15)21(28)22(29)25(19)9-8-24-10-12-30-13-11-24/h1-7,14,19,26,28H,8-13H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.271 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -2.43188	SlogP: 1.7932	Reactive groups: 1

Topological Properties
Globularity: 0.23047	Sterimol/B1: 2.94929	Sterimol/B2: 4.59699	Sterimol/B3: 5.41392
Sterimol/B4: 8.81779	Sterimol/L: 15.9328

Surface and Volume Properties
Accessible surface: 667.388	Positive charged surface: 474.422	Negative charged surface: 192.966	Volume: 381.75
Hydrophobic surface: 479.513	Hydrophilic surface: 187.875

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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:

MMs03532441
PUBCHEM-ZINC06079842