MMsINC Database Search


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MMsINC code: MMs00690671

Type: Ionized
Formula: C₂₃H₂₆NO+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C[NH+](Cc1ccccc1)CC

InChI:

InChI=1/C23H25NO/c1-2-24(17-20-9-5-3-6-10-20)18-21-13-15-23(16-14-21)25-19-22-11-7-4-8-12-22/h3-16H,2,17-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1049 kcal/mol

Physical Properties
Molecular Weight: 332.467 g/mol	logS: -5.14533	SlogP: 4.6698	Reactive groups: 0

Topological Properties
Globularity: 0.0668536	Sterimol/B1: 2.15688	Sterimol/B2: 2.49521	Sterimol/B3: 5.58708
Sterimol/B4: 8.36343	Sterimol/L: 17.8879

Surface and Volume Properties
Accessible surface: 662.487	Positive charged surface: 411.986	Negative charged surface: 250.501	Volume: 365.375
Hydrophobic surface: 618.603	Hydrophilic surface: 43.884

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:

MMs00690670
CHEMBRIDGE-ZINC01226134