MMsINC Database Search


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

MMsINC code: MMs01732596

Type: Ionized
Formula: C₁₉H₂₉N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCC([NH+]2CCCCCC2)CC1

InChI:

InChI=1/C19H28N2O2/c1-23-18-8-6-16(7-9-18)19(22)21-14-10-17(11-15-21)20-12-4-2-3-5-13-20/h6-9,17H,2-5,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3768 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -2.8572	SlogP: 1.7587	Reactive groups: 0

Topological Properties
Globularity: 0.0744341	Sterimol/B1: 2.55181	Sterimol/B2: 3.00015	Sterimol/B3: 4.84289
Sterimol/B4: 6.34547	Sterimol/L: 17.8193

Surface and Volume Properties
Accessible surface: 589.91	Positive charged surface: 469.898	Negative charged surface: 120.012	Volume: 336.125
Hydrophobic surface: 538.326	Hydrophilic surface: 51.584

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01732595
IBS-ZINC00207731