MMsINC Database Search


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

MMsINC code: MMs00801759

Type: Ionized
Formula: C₂₃H₃₀NO₂+

SMILES:

O(CCCC[NH+]1CCC(CC1)C)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C23H29NO2/c1-19-13-16-24(17-14-19)15-5-6-18-26-22-11-9-21(10-12-22)23(25)20-7-3-2-4-8-20/h2-4,7-12,19H,5-6,13-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7822 kcal/mol

Physical Properties
Molecular Weight: 352.498 g/mol	logS: -5.05448	SlogP: 3.3914	Reactive groups: 0

Topological Properties
Globularity: 0.0262543	Sterimol/B1: 2.96925	Sterimol/B2: 3.44081	Sterimol/B3: 3.78545
Sterimol/B4: 4.89643	Sterimol/L: 23.7182

Surface and Volume Properties
Accessible surface: 696.051	Positive charged surface: 492.586	Negative charged surface: 203.465	Volume: 379.625
Hydrophobic surface: 617.114	Hydrophilic surface: 78.937

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

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:

MMs00801758
CHEMBRIDGE-ZINC04845368