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PUBCHEM-ZINC06079842

MMsINC code: MMs03532441

Type: Neutral
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/h1-7,14,18-19,26H,8-13H2/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.686 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -2.33022	SlogP: 1.1664	Reactive groups: 0

Topological Properties
Globularity: 0.12394	Sterimol/B1: 3.2217	Sterimol/B2: 3.56793	Sterimol/B3: 5.34351
Sterimol/B4: 8.29878	Sterimol/L: 16.8419

Surface and Volume Properties
Accessible surface: 666.492	Positive charged surface: 459.085	Negative charged surface: 207.407	Volume: 379.875
Hydrophobic surface: 489.239	Hydrophilic surface: 177.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03532448 PUBCHEM-ZINC06079842	MMs03532443 PUBCHEM-ZINC06079842	MMs03532446 PUBCHEM-ZINC06079842
MMs03532442 PUBCHEM-ZINC06079842	MMs03532444 PUBCHEM-ZINC06079842	MMs03532447 PUBCHEM-ZINC06079842
MMs03532445 PUBCHEM-ZINC06079842