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MMsINC code: MMs01778598

Type: Ionized
Formula: C₂₅H₃₀NO+

SMILES:

O(C(C)C)c1ccc(cc1)C(CC[NH2+]Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H29NO/c1-20(2)27-24-15-13-23(14-16-24)25(22-11-7-4-8-12-22)17-18-26-19-21-9-5-3-6-10-21/h3-16,20,25-26H,17-19H2,1-2H3/p+1/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3276 kcal/mol

Physical Properties
Molecular Weight: 360.521 g/mol	logS: -5.47939	SlogP: 5.0258	Reactive groups: 0

Topological Properties
Globularity: 0.0742667	Sterimol/B1: 2.03575	Sterimol/B2: 4.149	Sterimol/B3: 4.30613
Sterimol/B4: 10.7014	Sterimol/L: 19.3479

Surface and Volume Properties
Accessible surface: 722.25	Positive charged surface: 471.805	Negative charged surface: 250.444	Volume: 400.75
Hydrophobic surface: 647.414	Hydrophilic surface: 74.836

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01778597
IBS-ZINC01837435