MMsINC Database Search


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

MMsINC code: MMs00334223

Type: Ionized
Formula: C₁₆H₂₁N₂O₂+

SMILES:

O(CC)c1c(cccc1OC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C16H20N2O2/c1-3-20-16-14(7-4-8-15(16)19-2)12-18-11-13-6-5-9-17-10-13/h4-10,18H,3,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.055 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -2.03872	SlogP: 2.2853	Reactive groups: 0

Topological Properties
Globularity: 0.163338	Sterimol/B1: 2.21371	Sterimol/B2: 2.40592	Sterimol/B3: 5.97892
Sterimol/B4: 7.49962	Sterimol/L: 14.1281

Surface and Volume Properties
Accessible surface: 530.567	Positive charged surface: 404.389	Negative charged surface: 126.178	Volume: 287.25
Hydrophobic surface: 465.701	Hydrophilic surface: 64.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00334222
ASINEX-ZINC04413455