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CHEMBRIDGE-ZINC04657470

MMsINC code: MMs00774762

Type: Ionized
Formula: C₂₄H₄₁N₃O₄+2

SMILES:

O1CC[NH+](CC1)CCC[NH2+]Cc1cc(OCC)c(OCC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C24H39N3O4/c1-2-30-23-17-20(18-25-11-6-12-27-13-15-29-16-14-27)9-10-22(23)31-19-24(28)26-21-7-4-3-5-8-21/h9-10,17,21,25H,2-8,11-16,18-19H2,1H3,(H,26,28)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0608 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 435.609 g/mol	logS: -3.53942	SlogP: 0.548	Reactive groups: 0

Topological Properties
Globularity: 0.0567061	Sterimol/B1: 2.14049	Sterimol/B2: 2.52236	Sterimol/B3: 8.05557
Sterimol/B4: 9.48978	Sterimol/L: 23.7168

Surface and Volume Properties
Accessible surface: 832.254	Positive charged surface: 696.272	Negative charged surface: 135.982	Volume: 458.5
Hydrophobic surface: 694.214	Hydrophilic surface: 138.04

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

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:

MMs00774761
CHEMBRIDGE-ZINC04657470