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MMsINC code: MMs00710744

Type: Ionized
Formula: C₂₂H₃₈N₃O+3

SMILES:

O(C)c1ccc2c(cccc2)c1C[NH+](CCC[NH+](C)C)CCC[NH+](C)C

InChI:

InChI=1/C22H35N3O/c1-23(2)14-8-16-25(17-9-15-24(3)4)18-21-20-11-7-6-10-19(20)12-13-22(21)26-5/h6-7,10-13H,8-9,14-18H2,1-5H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6812 kcal/mol

Physical Properties
Molecular Weight: 360.566 g/mol	logS: -3.31074	SlogP: -0.4311	Reactive groups: 0

Topological Properties
Globularity: 0.0978936	Sterimol/B1: 3.11285	Sterimol/B2: 3.22643	Sterimol/B3: 3.91051
Sterimol/B4: 12.0787	Sterimol/L: 15.9415

Surface and Volume Properties
Accessible surface: 691.901	Positive charged surface: 587.999	Negative charged surface: 95.0225	Volume: 413
Hydrophobic surface: 571.28	Hydrophilic surface: 120.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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:

MMs00710743
CHEMBRIDGE-ZINC02489947