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MMsINC code: MMs03724358

Type: Ionized
Formula: C₂₄H₃₉N₃O+2

SMILES:

O=C(NCC(CC[NH+](C)C)(CC)c1c2c(ccc1)cccc2)C[NH+](CC)CC

InChI:

InChI=1/C24H37N3O/c1-6-24(16-17-26(4)5,19-25-23(28)18-27(7-2)8-3)22-15-11-13-20-12-9-10-14-21(20)22/h9-15H,6-8,16-19H2,1-5H3,(H,25,28)/p+2/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.792 kcal/mol

Physical Properties
Molecular Weight: 385.596 g/mol	logS: -4.6651	SlogP: 1.0631	Reactive groups: 0

Topological Properties
Globularity: 0.135192	Sterimol/B1: 2.02877	Sterimol/B2: 3.38755	Sterimol/B3: 6.23115
Sterimol/B4: 9.71114	Sterimol/L: 17.5842

Surface and Volume Properties
Accessible surface: 690.753	Positive charged surface: 519.338	Negative charged surface: 166.564	Volume: 434.25
Hydrophobic surface: 556.029	Hydrophilic surface: 134.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03724357
PUBCHEM-ZINC06424702