MMsINC Database Search


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

MMsINC code: MMs00993533

Type: Ionized
Formula: C₂₄H₃₄NO₂+

SMILES:

O1CC[NH+](CC1)CC(C(O)(CCC(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H33NO2/c1-20(2)13-14-24(26,22-11-7-4-8-12-22)23(21-9-5-3-6-10-21)19-25-15-17-27-18-16-25/h3-12,20,23,26H,13-19H2,1-2H3/p+1/t23-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.277 kcal/mol

Physical Properties
Molecular Weight: 368.541 g/mol	logS: -5.09945	SlogP: 3.3208	Reactive groups: 0

Topological Properties
Globularity: 0.162334	Sterimol/B1: 3.86637	Sterimol/B2: 4.04535	Sterimol/B3: 4.44322
Sterimol/B4: 8.28597	Sterimol/L: 14.6592

Surface and Volume Properties
Accessible surface: 658.889	Positive charged surface: 496.39	Negative charged surface: 162.499	Volume: 403.25
Hydrophobic surface: 577.937	Hydrophilic surface: 80.952

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:

MMs00993532
CHEMDIV-ZINC05153170