MMsINC Database Search


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MMsINC code: MMs02141870

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(C)c1cc(OCc2ccccc2)ccc1C[NH+]1CCN(CC1)C

InChI:

InChI=1/C20H26N2O2/c1-21-10-12-22(13-11-21)15-18-8-9-19(14-20(18)23-2)24-16-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7136 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -3.14733	SlogP: 2.1373	Reactive groups: 0

Topological Properties
Globularity: 0.0679452	Sterimol/B1: 2.41685	Sterimol/B2: 3.06308	Sterimol/B3: 5.67649
Sterimol/B4: 6.86389	Sterimol/L: 19.8336

Surface and Volume Properties
Accessible surface: 636.76	Positive charged surface: 497.273	Negative charged surface: 139.487	Volume: 348
Hydrophobic surface: 605.018	Hydrophilic surface: 31.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02141869
MAYBRIDGE-ZINC00151641