MMsINC Database Search


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

MMsINC code: MMs02032211

Type: Neutral
Formula: C₂₄H₃₃NO₂

SMILES:

O(C(CC)c1ccccc1)CC(O)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C24H33NO2/c1-2-24(22-11-7-4-8-12-22)27-19-23(26)18-25-15-13-21(14-16-25)17-20-9-5-3-6-10-20/h3-12,21,23-24,26H,2,13-19H2,1H3/t23-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0889 kcal/mol

Physical Properties
Molecular Weight: 367.533 g/mol	logS: -4.49694	SlogP: 4.56537	Reactive groups: 0

Topological Properties
Globularity: 0.0392439	Sterimol/B1: 2.3622	Sterimol/B2: 3.21845	Sterimol/B3: 3.83716
Sterimol/B4: 7.99202	Sterimol/L: 20.7736

Surface and Volume Properties
Accessible surface: 701.295	Positive charged surface: 482.907	Negative charged surface: 218.388	Volume: 399.5
Hydrophobic surface: 644.698	Hydrophilic surface: 56.597

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

MMs02032212
IFLAB-ZINC04264068