MMsINC Database Search


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

MMsINC code: MMs03158357

Type: Ionized
Formula: C₂₁H₂₄NO₂+

SMILES:

O(C)c1ccc2c(cccc2)c1C[NH+](Cc1ccccc1)CCO

InChI:

InChI=1/C21H23NO2/c1-24-21-12-11-18-9-5-6-10-19(18)20(21)16-22(13-14-23)15-17-7-3-2-4-8-17/h2-12,23H,13-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6157 kcal/mol

Physical Properties
Molecular Weight: 322.428 g/mol	logS: -4.72556	SlogP: 2.9586	Reactive groups: 0

Topological Properties
Globularity: 0.234297	Sterimol/B1: 2.03019	Sterimol/B2: 4.39035	Sterimol/B3: 5.35602
Sterimol/B4: 7.40715	Sterimol/L: 15.1004

Surface and Volume Properties
Accessible surface: 559.098	Positive charged surface: 386.662	Negative charged surface: 165.607	Volume: 341.25
Hydrophobic surface: 515.041	Hydrophilic surface: 44.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03158356
PUBCHEM-ZINC04695072