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PUBCHEM-ZINC05986002

MMsINC code: MMs03478129

Type: Neutral
Formula: C₂₃H₂₇N₃O₄

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCNCCO)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H27N3O4/c1-25(2)18-10-8-16(9-11-18)20-19(21(28)17-6-4-3-5-7-17)22(29)23(30)26(20)14-12-24-13-15-27/h3-11,20,24,27,29H,12-15H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.1 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.486 g/mol	logS: -3.35441	SlogP: 2.0083	Reactive groups: 1

Topological Properties
Globularity: 0.159377	Sterimol/B1: 2.35256	Sterimol/B2: 3.38943	Sterimol/B3: 5.5847
Sterimol/B4: 10.3353	Sterimol/L: 16.8082

Surface and Volume Properties
Accessible surface: 700.16	Positive charged surface: 498.785	Negative charged surface: 201.375	Volume: 399
Hydrophobic surface: 522.808	Hydrophilic surface: 177.352

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03478130 PUBCHEM-ZINC05986002	MMs03478131 PUBCHEM-ZINC05986002	MMs03478133 PUBCHEM-ZINC05986002
MMs03478134 PUBCHEM-ZINC05986002	MMs03478136 PUBCHEM-ZINC05986002	MMs03478132 PUBCHEM-ZINC05986002
MMs03478135 PUBCHEM-ZINC05986002