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PUBCHEM-ZINC05408847

MMsINC code: MMs03259718

Type: Neutral
Formula: C₂₃H₂₅N₃O₅

SMILES:

O1CCN(CC1)CCN1C(C(C(=O)c2cc(OC)ccc2)=C(O)C1=O)c1ccncc1

InChI:

InChI=1/C23H25N3O5/c1-30-18-4-2-3-17(15-18)21(27)19-20(16-5-7-24-8-6-16)26(23(29)22(19)28)10-9-25-11-13-31-14-12-25/h2-8,15,20,28H,9-14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.07 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.469 g/mol	logS: -2.84421	SlogP: 2.0962	Reactive groups: 1

Topological Properties
Globularity: 0.11554	Sterimol/B1: 3.38511	Sterimol/B2: 4.0635	Sterimol/B3: 5.44448
Sterimol/B4: 7.22132	Sterimol/L: 19.5236

Surface and Volume Properties
Accessible surface: 678.819	Positive charged surface: 503.433	Negative charged surface: 175.386	Volume: 395.125
Hydrophobic surface: 531.484	Hydrophilic surface: 147.335

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03259722 PUBCHEM-ZINC05408847	MMs03259719 PUBCHEM-ZINC05408847	MMs03259720 PUBCHEM-ZINC05408847
MMs03259723 PUBCHEM-ZINC05408847	MMs03259721 PUBCHEM-ZINC05408847	MMs03259724 PUBCHEM-ZINC05408847
MMs03259725 PUBCHEM-ZINC05408847