MMsINC Database Search


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

MMsINC code: MMs00060818

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-16(18-5-3-2-4-6-18)21-20(23)19-9-7-17(8-10-19)15-22-11-13-24-14-12-22/h2-10,16H,11-15H2,1H3,(H,21,23)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7058 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.76466	SlogP: 1.9546	Reactive groups: 0

Topological Properties
Globularity: 0.0756842	Sterimol/B1: 2.53892	Sterimol/B2: 3.41134	Sterimol/B3: 4.25888
Sterimol/B4: 7.66302	Sterimol/L: 16.3176

Surface and Volume Properties
Accessible surface: 621.105	Positive charged surface: 429.391	Negative charged surface: 191.715	Volume: 341
Hydrophobic surface: 533.662	Hydrophilic surface: 87.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00060817
ASINEX-ZINC00033843