MMsINC Database Search


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

MMsINC code: MMs03251450

Type: Neutral
Formula: C₂₄H₂₆NO₂+

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CC[n+]1c(cc(cc1C)C)C

InChI:

InChI=1/C24H26NO2/c1-18-16-19(2)25(20(3)17-18)14-15-27-24(26)23(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16-17,23H,14-15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.312 kcal/mol

Physical Properties
Molecular Weight: 360.477 g/mol	logS: -4.97706	SlogP: 4.54106	Reactive groups: 0

Topological Properties
Globularity: 0.117276	Sterimol/B1: 3.59915	Sterimol/B2: 4.33392	Sterimol/B3: 5.62854
Sterimol/B4: 6.93394	Sterimol/L: 17.0486

Surface and Volume Properties
Accessible surface: 670.812	Positive charged surface: 407.678	Negative charged surface: 263.134	Volume: 380
Hydrophobic surface: 630.072	Hydrophilic surface: 40.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules: no related molecules available.