MMsINC Database Search


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

MMsINC code: MMs00352361

Type: Neutral
Formula: C₂₄H₃₁NO₂

SMILES:

O(CC1CCC=CC1)CC(O)CN(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H31NO2/c26-24(20-27-19-23-14-8-3-9-15-23)18-25(16-21-10-4-1-5-11-21)17-22-12-6-2-7-13-22/h1-8,10-13,23-24,26H,9,14-20H2/t23-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.329 kcal/mol

Physical Properties
Molecular Weight: 365.517 g/mol	logS: -3.97438	SlogP: 4.9554	Reactive groups: 0

Topological Properties
Globularity: 0.0983898	Sterimol/B1: 3.17788	Sterimol/B2: 3.96387	Sterimol/B3: 5.53236
Sterimol/B4: 5.99162	Sterimol/L: 18.9822

Surface and Volume Properties
Accessible surface: 676.43	Positive charged surface: 475.875	Negative charged surface: 200.556	Volume: 392.5
Hydrophobic surface: 605.555	Hydrophilic surface: 70.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs00352362
ASINEX-ZINC04559874