MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01822556

Type: Ionized
Formula: C₂₃H₃₁N₂O₂+

SMILES:

O(CC(O)C[NH+](Cc1ccccc1)C(C)(C)C)c1c2c([nH]cc2C)ccc1

InChI:

InChI=1/C23H30N2O2/c1-17-13-24-20-11-8-12-21(22(17)20)27-16-19(26)15-25(23(2,3)4)14-18-9-6-5-7-10-18/h5-13,19,24,26H,14-16H2,1-4H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3109 kcal/mol

Physical Properties
Molecular Weight: 367.513 g/mol	logS: -4.30612	SlogP: 3.36602	Reactive groups: 0

Topological Properties
Globularity: 0.1423	Sterimol/B1: 2.45529	Sterimol/B2: 5.02093	Sterimol/B3: 5.65021
Sterimol/B4: 7.54313	Sterimol/L: 17.6813

Surface and Volume Properties
Accessible surface: 658.226	Positive charged surface: 433.62	Negative charged surface: 219.393	Volume: 393
Hydrophobic surface: 550.256	Hydrophilic surface: 107.97

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01822555
IBS-ZINC02279336