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MAYBRIDGE-ZINC04369907

MMsINC code: MMs02172114

Type: Ionized
Formula: C₂₆H₄₀NO₂+

SMILES:

O(CCCCCC[NH+](C)C)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C

InChI:

InChI=1/C26H39NO2/c1-26-15-14-22-21-11-9-20(29-17-7-5-4-6-16-27(2)3)18-19(21)8-10-23(22)24(26)12-13-25(26)28/h9,11,18,22-24H,4-8,10,12-17H2,1-3H3/p+1/t22-,23+,24+,26+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5964 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.611 g/mol	logS: -5.20549	SlogP: 4.19547	Reactive groups: 0

Topological Properties
Globularity: 0.0228019	Sterimol/B1: 2.1964	Sterimol/B2: 4.03595	Sterimol/B3: 4.49772
Sterimol/B4: 5.27234	Sterimol/L: 24.6797

Surface and Volume Properties
Accessible surface: 755.019	Positive charged surface: 612.026	Negative charged surface: 142.993	Volume: 435.5
Hydrophobic surface: 640.479	Hydrophilic surface: 114.54

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02172113
MAYBRIDGE-ZINC04369907