MMsINC Database Search


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MMsINC code: MMs00258682

Type: Ionized
Formula: C₂₁H₂₆NO+

SMILES:

O(C(c1ccccc1)c1ccccc1)CC#CC[NH+](CC)CC

InChI:

InChI=1/C21H25NO/c1-3-22(4-2)17-11-12-18-23-21(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,21H,3-4,17-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6639 kcal/mol

Physical Properties
Molecular Weight: 308.445 g/mol	logS: -4.72514	SlogP: 2.81621	Reactive groups: 0

Topological Properties
Globularity: 0.120194	Sterimol/B1: 2.4891	Sterimol/B2: 4.39702	Sterimol/B3: 6.11026
Sterimol/B4: 7.48074	Sterimol/L: 15.668

Surface and Volume Properties
Accessible surface: 642.31	Positive charged surface: 411.155	Negative charged surface: 231.155	Volume: 347.75
Hydrophobic surface: 532.055	Hydrophilic surface: 110.255

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

search links for this molecule:

Parent related molecule:

MMs00258681
ASINEX-ZINC01822402