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CHEMBRIDGE-ZINC04177233

MMsINC code: MMs00764721

Type: Ionized
Formula: C₂₆H₃₈N₂O₃+2

SMILES:

O1C(C[NH+](CC1C)C1CC[NH+](CC1)Cc1cc(OCc2ccccc2)c(OC)cc1)C

InChI:

InChI=1/C26H36N2O3/c1-20-16-28(17-21(2)31-20)24-11-13-27(14-12-24)18-23-9-10-25(29-3)26(15-23)30-19-22-7-5-4-6-8-22/h4-10,15,20-21,24H,11-14,16-19H2,1-3H3/p+2/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.643 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.601 g/mol	logS: -4.47238	SlogP: 2.0464	Reactive groups: 0

Topological Properties
Globularity: 0.10039	Sterimol/B1: 2.2177	Sterimol/B2: 3.47378	Sterimol/B3: 6.09317
Sterimol/B4: 9.30265	Sterimol/L: 19.5896

Surface and Volume Properties
Accessible surface: 785.51	Positive charged surface: 599.514	Negative charged surface: 185.995	Volume: 455
Hydrophobic surface: 697.689	Hydrophilic surface: 87.821

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

MMs00764720
CHEMBRIDGE-ZINC04177233