MMsINC Database Search


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

MMsINC code: MMs02874281

Type: Ionized
Formula: C₁₆H₁₉N₂O+

SMILES:

O(CCC)c1ccc(cc1)-c1cc(ccc1)C(=[NH2+])N

InChI:

InChI=1/C16H18N2O/c1-2-10-19-15-8-6-12(7-9-15)13-4-3-5-14(11-13)16(17)18/h3-9,11H,2,10H2,1H3,(H3,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2825 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -4.81911	SlogP: 1.6068	Reactive groups: 0

Topological Properties
Globularity: 0.036964	Sterimol/B1: 2.78142	Sterimol/B2: 3.36456	Sterimol/B3: 3.64114
Sterimol/B4: 5.46664	Sterimol/L: 17.3241

Surface and Volume Properties
Accessible surface: 543.119	Positive charged surface: 375.174	Negative charged surface: 164.381	Volume: 271
Hydrophobic surface: 392.557	Hydrophilic surface: 150.562

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs02874280
PUBCHEM-ZINC02127848