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PUBCHEM-ZINC05408347

MMsINC code: MMs03258899

Type: Ionized
Formula: C₂₆H₃₃N₂O₃+

SMILES:

O=C1/C(=C(\O)/c2ccc(cc2)C)/C(N(CCC[NH+](CC)CC)C1=O)c1ccc(cc1
)C

InChI:

InChI=1/C26H32N2O3/c1-5-27(6-2)16-7-17-28-23(20-12-8-18(3)9-13-20)22(25(30)26(28)31)24(29)21-14-10-19(4)11-15-21/h8-15,23,29H,5-7,16-17H2,1-4H3/p+1/b24-22+/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1274 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.561 g/mol	logS: -5.54013	SlogP: 3.13544	Reactive groups: 1

Topological Properties
Globularity: 0.0952765	Sterimol/B1: 2.43558	Sterimol/B2: 3.716	Sterimol/B3: 5.37254
Sterimol/B4: 12.0824	Sterimol/L: 18.1538

Surface and Volume Properties
Accessible surface: 776.371	Positive charged surface: 517.259	Negative charged surface: 259.112	Volume: 443.5
Hydrophobic surface: 618.421	Hydrophilic surface: 157.95

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03258893
PUBCHEM-ZINC05408347