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PUBCHEM-ZINC06079836

MMsINC code: MMs03532429

Type: Neutral
Formula: C₂₃H₂₅N₃O₅

SMILES:

O1CCN(CC1)CCCN1C(C(C(=O)c2ccncc2)=C(O)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C23H25N3O5/c27-18-4-1-3-17(15-18)20-19(21(28)16-5-7-24-8-6-16)22(29)23(30)26(20)10-2-9-25-11-13-31-14-12-25/h1,3-8,15,20,27,29H,2,9-14H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2351 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.469 g/mol	logS: -2.63365	SlogP: 2.1833	Reactive groups: 1

Topological Properties
Globularity: 0.19137	Sterimol/B1: 2.50389	Sterimol/B2: 5.3735	Sterimol/B3: 5.44663
Sterimol/B4: 9.65557	Sterimol/L: 16.2682

Surface and Volume Properties
Accessible surface: 702.011	Positive charged surface: 505.03	Negative charged surface: 196.981	Volume: 399.25
Hydrophobic surface: 513.826	Hydrophilic surface: 188.185

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

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Ions/Tautomers related molecules

MMs03532430 PUBCHEM-ZINC06079836	MMs03532431 PUBCHEM-ZINC06079836	MMs03532433 PUBCHEM-ZINC06079836
MMs03532434 PUBCHEM-ZINC06079836	MMs03532432 PUBCHEM-ZINC06079836	MMs03532435 PUBCHEM-ZINC06079836
MMs03532436 PUBCHEM-ZINC06079836