MMsINC Database Search


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

MMsINC code: MMs03417167

Type: Ionized
Formula: C₂₂H₂₈NO+

SMILES:

O(C1c2c(CCc3c1cccc3)cccc2)C1CCC[NH+](C1)CC

InChI:

InChI=1/C22H27NO/c1-2-23-15-7-10-19(16-23)24-22-20-11-5-3-8-17(20)13-14-18-9-4-6-12-21(18)22/h3-6,8-9,11-12,19,22H,2,7,10,13-16H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0057 kcal/mol

Physical Properties
Molecular Weight: 322.472 g/mol	logS: -4.86787	SlogP: 3.05384	Reactive groups: 0

Topological Properties
Globularity: 0.205541	Sterimol/B1: 3.12169	Sterimol/B2: 5.14227	Sterimol/B3: 5.42459
Sterimol/B4: 6.82066	Sterimol/L: 13.7042

Surface and Volume Properties
Accessible surface: 577.846	Positive charged surface: 408.992	Negative charged surface: 168.854	Volume: 350.625
Hydrophobic surface: 531.448	Hydrophilic surface: 46.398

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

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:

MMs03417166
PUBCHEM-ZINC05851738