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NCID-ZINC05390247

MMsINC code: MMs02458255

Type: Ionized
Formula: C₂₆H₃₅N₂O₃-

SMILES:

O(CCCCCCCCCCC(=O)[O-])c1ccc(\N=C\c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C26H36N2O3/c1-28(2)24-16-12-22(13-17-24)21-27-23-14-18-25(19-15-23)31-20-10-8-6-4-3-5-7-9-11-26(29)30/h12-19,21H,3-11,20H2,1-2H3,(H,29,30)/p-1/b27-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4926 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.577 g/mol	logS: -6.60703	SlogP: 5.1428	Reactive groups: 0

Topological Properties
Globularity: 0.0132371	Sterimol/B1: 2.58121	Sterimol/B2: 2.58151	Sterimol/B3: 4.55814
Sterimol/B4: 6.11206	Sterimol/L: 31.4807

Surface and Volume Properties
Accessible surface: 859.85	Positive charged surface: 628.085	Negative charged surface: 231.765	Volume: 454.375
Hydrophobic surface: 739.962	Hydrophilic surface: 119.888

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02458254
NCID-ZINC05390247