MMsINC Database Search


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

MMsINC code: MMs02838882

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

O(C(CC[NH+](C)C)c1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H22N2O2/c1-20(2)14-13-17(15-9-5-3-6-10-15)22-18(21)19-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,19,21)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.863 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -3.50696	SlogP: 2.6065	Reactive groups: 0

Topological Properties
Globularity: 0.109526	Sterimol/B1: 3.24137	Sterimol/B2: 3.96857	Sterimol/B3: 4.48168
Sterimol/B4: 8.98965	Sterimol/L: 16.1542

Surface and Volume Properties
Accessible surface: 603.921	Positive charged surface: 416.611	Negative charged surface: 187.309	Volume: 318.75
Hydrophobic surface: 508.451	Hydrophilic surface: 95.47

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02838881
PUBCHEM-ZINC01995691