MMsINC Database Search


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MMsINC code: MMs02302978

Type: Ionized
Formula: C₂₄H₃₂NO+

SMILES:

OC(C[NH+](CCCC)CCCC)c1cc2c3c(ccc2cc1)cccc3

InChI:

InChI=1/C24H31NO/c1-3-5-15-25(16-6-4-2)18-24(26)21-14-13-20-12-11-19-9-7-8-10-22(19)23(20)17-21/h7-14,17,24,26H,3-6,15-16,18H2,1-2H3/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8067 kcal/mol

Physical Properties
Molecular Weight: 350.526 g/mol	logS: -6.87356	SlogP: 4.607	Reactive groups: 0

Topological Properties
Globularity: 0.0384094	Sterimol/B1: 2.98231	Sterimol/B2: 3.11475	Sterimol/B3: 3.98642
Sterimol/B4: 9.24884	Sterimol/L: 18.7569

Surface and Volume Properties
Accessible surface: 682.421	Positive charged surface: 461.961	Negative charged surface: 201.441	Volume: 388.125
Hydrophobic surface: 594.424	Hydrophilic surface: 87.997

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

MMs02302977
NCID-ZINC01666855