MMsINC Database Search


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

MMsINC code: MMs00157153

Type: Ionized
Formula: C₂₃H₃₂NO₂+

SMILES:

O1CCC(CC1(C)C)(C(C[NH2+]Cc1ccccc1)CO)c1ccccc1

InChI:

InChI=1/C23H31NO2/c1-22(2)18-23(13-14-26-22,20-11-7-4-8-12-20)21(17-25)16-24-15-19-9-5-3-6-10-19/h3-12,21,24-25H,13-18H2,1-2H3/p+1/t21-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8598 kcal/mol

Physical Properties
Molecular Weight: 354.514 g/mol	logS: -3.90271	SlogP: 3.1519	Reactive groups: 0

Topological Properties
Globularity: 0.140543	Sterimol/B1: 2.53363	Sterimol/B2: 2.54764	Sterimol/B3: 5.63343
Sterimol/B4: 9.51172	Sterimol/L: 16.7284

Surface and Volume Properties
Accessible surface: 635.745	Positive charged surface: 436.514	Negative charged surface: 199.23	Volume: 383.25
Hydrophobic surface: 551.955	Hydrophilic surface: 83.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00157152
ASINEX-ZINC00755051