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MMsINC code: MMs03696341

Type: Ionized
Formula: C₂₃H₃₇N₃O+2

SMILES:

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

InChI:

InChI=1/C23H35N3O/c1-6-26(7-2)17-22(27)24-18-23(3,15-16-25(4)5)21-14-10-12-19-11-8-9-13-20(19)21/h8-14H,6-7,15-18H2,1-5H3,(H,24,27)/p+2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.764 kcal/mol

Physical Properties
Molecular Weight: 371.569 g/mol	logS: -4.14988	SlogP: 0.673	Reactive groups: 0

Topological Properties
Globularity: 0.12651	Sterimol/B1: 2.8525	Sterimol/B2: 3.35614	Sterimol/B3: 5.82209
Sterimol/B4: 7.62671	Sterimol/L: 17.5846

Surface and Volume Properties
Accessible surface: 667.466	Positive charged surface: 498.265	Negative charged surface: 162.933	Volume: 418
Hydrophobic surface: 534.53	Hydrophilic surface: 132.936

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:

MMs03696340
PUBCHEM-ZINC06381838