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PUBCHEM-ZINC05690475

MMsINC code: MMs03350243

Type: Ionized
Formula: C₂₆H₃₁N₂O₃+

SMILES:

O=C1C(C(=O)\C=C/c2ccccc2)C(N(CC[NH+](CC)CC)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C26H30N2O3/c1-4-27(5-2)17-18-28-24(21-14-11-19(3)12-15-21)23(25(30)26(28)31)22(29)16-13-20-9-7-6-8-10-20/h6-16,23-24H,4-5,17-18H2,1-3H3/p+1/b16-13-/t23-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9322 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.545 g/mol	logS: -5.2686	SlogP: 2.36632	Reactive groups: 1

Topological Properties
Globularity: 0.100954	Sterimol/B1: 3.22841	Sterimol/B2: 3.64031	Sterimol/B3: 4.50539
Sterimol/B4: 8.73095	Sterimol/L: 16.8013

Surface and Volume Properties
Accessible surface: 667.498	Positive charged surface: 450.397	Negative charged surface: 217.101	Volume: 437.125
Hydrophobic surface: 527.302	Hydrophilic surface: 140.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03350241
PUBCHEM-ZINC05690475