MMsINC Database Search


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

MMsINC code: MMs02289569

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

O(c1ccc(cc1)C(=O)CC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-3-20(4-2)15-14-19(21)16-10-12-18(13-11-16)22-17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8289 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.88234	SlogP: 2.9764	Reactive groups: 0

Topological Properties
Globularity: 0.0533956	Sterimol/B1: 2.26222	Sterimol/B2: 2.99062	Sterimol/B3: 4.70141
Sterimol/B4: 6.61205	Sterimol/L: 18.2036

Surface and Volume Properties
Accessible surface: 612.938	Positive charged surface: 398.752	Negative charged surface: 214.186	Volume: 321.5
Hydrophobic surface: 521.314	Hydrophilic surface: 91.624

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:

MMs02289568
NCID-ZINC01649607