MMsINC Database Search


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

MMsINC code: MMs03546853

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

OCCCC1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C14H18N2O/c17-9-3-6-13-14-11(7-8-15-13)10-4-1-2-5-12(10)16-14/h1-2,4-5,13,15-17H,3,6-9H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3751 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -1.92868	SlogP: 1.19647	Reactive groups: 0

Topological Properties
Globularity: 0.0468924	Sterimol/B1: 2.58183	Sterimol/B2: 3.55813	Sterimol/B3: 4.20194
Sterimol/B4: 5.62745	Sterimol/L: 14.9275

Surface and Volume Properties
Accessible surface: 468.721	Positive charged surface: 342.487	Negative charged surface: 120.67	Volume: 240.75
Hydrophobic surface: 364.966	Hydrophilic surface: 103.755

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03546852
PUBCHEM-ZINC06117805