MMsINC Database Search


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MMsINC code: MMs03541970

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC(CC(c1ccccc1)c1ccccc1)C[NH+]1CCCC1

InChI:

InChI=1/C20H25NO/c22-19(16-21-13-7-8-14-21)15-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20,22H,7-8,13-16H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.544 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.48748	SlogP: 2.2482	Reactive groups: 0

Topological Properties
Globularity: 0.104599	Sterimol/B1: 2.097	Sterimol/B2: 3.68357	Sterimol/B3: 3.91142
Sterimol/B4: 9.13453	Sterimol/L: 15.7759

Surface and Volume Properties
Accessible surface: 581.441	Positive charged surface: 408.095	Negative charged surface: 173.346	Volume: 326.5
Hydrophobic surface: 545.493	Hydrophilic surface: 35.948

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:

MMs03541969
PUBCHEM-ZINC06095896