MMsINC Database Search


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MMsINC code: MMs01005668

Type: Ionized
Formula: C₁₆H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)CC(O)Cn1c2c(cc1C)cccc2

InChI:

InChI=1/C16H22N2O2/c1-13-10-14-4-2-3-5-16(14)18(13)12-15(19)11-17-6-8-20-9-7-17/h2-5,10,15,19H,6-9,11-12H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3844 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -1.84462	SlogP: 0.49212	Reactive groups: 0

Topological Properties
Globularity: 0.106249	Sterimol/B1: 2.19082	Sterimol/B2: 3.35332	Sterimol/B3: 4.14479
Sterimol/B4: 8.44442	Sterimol/L: 14.4093

Surface and Volume Properties
Accessible surface: 524.118	Positive charged surface: 385.585	Negative charged surface: 133.865	Volume: 287
Hydrophobic surface: 467.112	Hydrophilic surface: 57.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01005667
CHEMDIV-ZINC06737433