MMsINC Database Search


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

MMsINC code: MMs02294839

Type: Ionized
Formula: C₁₉H₃₁N₂O+

SMILES:

O=C(NCC[NH+](CC)CC)C1(CCCCC1)c1ccccc1

InChI:

InChI=1/C19H30N2O/c1-3-21(4-2)16-15-20-18(22)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h5,7-8,11-12H,3-4,6,9-10,13-16H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0145 kcal/mol

Physical Properties
Molecular Weight: 303.47 g/mol	logS: -3.96756	SlogP: 1.9294	Reactive groups: 0

Topological Properties
Globularity: 0.128919	Sterimol/B1: 2.90476	Sterimol/B2: 4.58557	Sterimol/B3: 4.8568
Sterimol/B4: 7.31978	Sterimol/L: 13.5421

Surface and Volume Properties
Accessible surface: 596.048	Positive charged surface: 450.485	Negative charged surface: 145.563	Volume: 341.375
Hydrophobic surface: 524.929	Hydrophilic surface: 71.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02294838
NCID-ZINC01656332