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MMsINC code: MMs01845097

Type: Neutral
Formula: C₂₃H₃₄N₄+2

SMILES:

[nH+]1c2c(n(CC[NH+](CC)CC)c1NCc1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C23H32N4/c1-5-26(6-2)15-16-27-22-10-8-7-9-21(22)25-23(27)24-17-19-11-13-20(14-12-19)18(3)4/h7-14,18H,5-6,15-17H2,1-4H3,(H,24,25)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7972 kcal/mol

Physical Properties
Molecular Weight: 366.553 g/mol	logS: -5.87258	SlogP: 3.6484	Reactive groups: 0

Topological Properties
Globularity: 0.0773441	Sterimol/B1: 2.34112	Sterimol/B2: 3.42113	Sterimol/B3: 5.57862
Sterimol/B4: 10.0353	Sterimol/L: 18.0592

Surface and Volume Properties
Accessible surface: 711.904	Positive charged surface: 518.434	Negative charged surface: 193.471	Volume: 407.625
Hydrophobic surface: 567.576	Hydrophilic surface: 144.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules

MMs01845098
IBS-ZINC02367783