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CHEMBRIDGE-ZINC01166992

MMsINC code: MMs00678180

Type: Tautomer
Formula: C₂₃H₃₈N₂+2

SMILES:

[NH+]1(CC(CCC1)C)C1CC[NH+](CC1)C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C23H36N2/c1-19-6-5-15-25(18-19)23-13-16-24(17-14-23)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-8,19,21-23H,5-6,9-18H2,1H3/p+2/t19-,21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.228 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.571 g/mol	logS: -3.81914	SlogP: 2.0749	Reactive groups: 0

Topological Properties
Globularity: 0.0470236	Sterimol/B1: 2.10026	Sterimol/B2: 3.08866	Sterimol/B3: 4.10329
Sterimol/B4: 5.72899	Sterimol/L: 21.05

Surface and Volume Properties
Accessible surface: 658.87	Positive charged surface: 520.078	Negative charged surface: 138.792	Volume: 389.375
Hydrophobic surface: 611.845	Hydrophilic surface: 47.025

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

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:

MMs00678179
CHEMBRIDGE-ZINC01166992