MMsINC Database Search


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MMsINC code: MMs02827877

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O1C(OCC1C[NH+](CC)CC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO2/c1-3-21(4-2)15-19-16-22-20(23-19,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8946 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.14434	SlogP: 2.5393	Reactive groups: 0

Topological Properties
Globularity: 0.265986	Sterimol/B1: 3.32393	Sterimol/B2: 3.58887	Sterimol/B3: 6.02278
Sterimol/B4: 8.32849	Sterimol/L: 12.3275

Surface and Volume Properties
Accessible surface: 571.379	Positive charged surface: 392.478	Negative charged surface: 178.901	Volume: 335.125
Hydrophobic surface: 515.236	Hydrophilic surface: 56.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02827876
PUBCHEM-ZINC01855088