MMsINC Database Search


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

MMsINC code: MMs00165971

Type: Neutral
Formula: C₂₃H₂₈NO₂+

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)C1CC2[N+](C(C1)CC2)(C)C

InChI:

InChI=1/C23H28NO2/c1-24(2)19-13-14-20(24)16-21(15-19)26-23(25)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,13-16H2,1-2H3/q+1/t19-,20+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.799 kcal/mol

Physical Properties
Molecular Weight: 350.482 g/mol	logS: -4.34281	SlogP: 4.1315	Reactive groups: 0

Topological Properties
Globularity: 0.135389	Sterimol/B1: 3.81653	Sterimol/B2: 4.24264	Sterimol/B3: 4.99295
Sterimol/B4: 6.43658	Sterimol/L: 15.0805

Surface and Volume Properties
Accessible surface: 622.661	Positive charged surface: 425.303	Negative charged surface: 197.358	Volume: 362.5
Hydrophobic surface: 573.296	Hydrophilic surface: 49.365

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

Ions/Tautomers related molecules: no related molecules available.