MMsINC Database Search


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MMsINC code: MMs00823178

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

O=C(Nc1ccc(cc1)C[NH+]1CCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H24N2O/c26-23(21-11-10-19-6-2-3-7-20(19)16-21)24-22-12-8-18(9-13-22)17-25-14-4-1-5-15-25/h2-3,6-13,16H,1,4-5,14-15,17H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6664 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -5.83396	SlogP: 3.9273	Reactive groups: 0

Topological Properties
Globularity: 0.0369283	Sterimol/B1: 3.28363	Sterimol/B2: 3.81253	Sterimol/B3: 4.419
Sterimol/B4: 4.46688	Sterimol/L: 20.9342

Surface and Volume Properties
Accessible surface: 648.133	Positive charged surface: 425.387	Negative charged surface: 212.382	Volume: 362.25
Hydrophobic surface: 589.261	Hydrophilic surface: 58.872

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00823177
CHEMBRIDGE-ZINC04991164