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NCID-ZINC01594822

MMsINC code: MMs02249152

Type: Ionized
Formula: C₂₆H₃₆N₂O₃+2

SMILES:

O1CC[NH+](CC1)C(C([NH+]1CCOCC1)C(=O)c1c(cc(cc1C)C)C)c1ccccc1

InChI:

InChI=1/C26H34N2O3/c1-19-17-20(2)23(21(3)18-19)26(29)25(28-11-15-31-16-12-28)24(22-7-5-4-6-8-22)27-9-13-30-14-10-27/h4-8,17-18,24-25H,9-16H2,1-3H3/p+2/t24-,25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.069 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.585 g/mol	logS: -5.20941	SlogP: 0.83016	Reactive groups: 0

Topological Properties
Globularity: 0.243172	Sterimol/B1: 3.98545	Sterimol/B2: 4.75474	Sterimol/B3: 5.46054
Sterimol/B4: 6.97344	Sterimol/L: 14.5787

Surface and Volume Properties
Accessible surface: 648.867	Positive charged surface: 485.653	Negative charged surface: 163.214	Volume: 446.375
Hydrophobic surface: 590.478	Hydrophilic surface: 58.389

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:

MMs02249151
NCID-ZINC01594822