MMsINC Database Search


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

MMsINC code: MMs03159362

Type: Ionized
Formula: C₂₁H₂₄NO+

SMILES:

O(C)c1ccc2c(cccc2)c1C[NH+](CCc1ccccc1)C

InChI:

InChI=1/C21H23NO/c1-22(15-14-17-8-4-3-5-9-17)16-20-19-11-7-6-10-18(19)12-13-21(20)23-2/h3-13H,14-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8061 kcal/mol

Physical Properties
Molecular Weight: 306.429 g/mol	logS: -4.98957	SlogP: 3.37217	Reactive groups: 0

Topological Properties
Globularity: 0.0460905	Sterimol/B1: 2.33791	Sterimol/B2: 4.32829	Sterimol/B3: 4.38565
Sterimol/B4: 7.97929	Sterimol/L: 16.4616

Surface and Volume Properties
Accessible surface: 590.96	Positive charged surface: 396.516	Negative charged surface: 184.726	Volume: 335.125
Hydrophobic surface: 563.503	Hydrophilic surface: 27.457

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:

Parent related molecule:

MMs03159361
PUBCHEM-ZINC04699331