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PUBCHEM-ZINC06869454

MMsINC code: MMs03883510

Type: Neutral
Formula: C₂₃H₂₇N₃O₄

SMILES:

OC1=C(C(=O)c2ccncc2)C(N(CCCN(CC)CC)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C23H27N3O4/c1-3-25(4-2)14-5-15-26-20(16-6-8-18(27)9-7-16)19(22(29)23(26)30)21(28)17-10-12-24-13-11-17/h6-13,20,27,29H,3-5,14-15H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5306 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.486 g/mol	logS: -2.99659	SlogP: 3.1929	Reactive groups: 1

Topological Properties
Globularity: 0.10319	Sterimol/B1: 2.90482	Sterimol/B2: 4.07889	Sterimol/B3: 4.75654
Sterimol/B4: 8.6121	Sterimol/L: 17.7274

Surface and Volume Properties
Accessible surface: 675.846	Positive charged surface: 469.319	Negative charged surface: 206.527	Volume: 398.5
Hydrophobic surface: 458.004	Hydrophilic surface: 217.842

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

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Ions/Tautomers related molecules

MMs03883515 PUBCHEM-ZINC06869454	MMs03883513 PUBCHEM-ZINC06869454	MMs03883517 PUBCHEM-ZINC06869454
MMs03883516 PUBCHEM-ZINC06869454	MMs03883514 PUBCHEM-ZINC06869454	MMs03883511 PUBCHEM-ZINC06869454
MMs03883512 PUBCHEM-ZINC06869454