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MMsINC code: MMs02293208

Type: Ionized
Formula: C₁₆H₂₁N₂O₂+

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2)CC[NH+]1CCCCC1

InChI:

InChI=1/C16H20N2O2/c19-16(20-11-10-18-8-4-1-5-9-18)15-12-13-6-2-3-7-14(13)17-15/h2-3,6-7,12,17H,1,4-5,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8922 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -2.83708	SlogP: 1.3935	Reactive groups: 0

Topological Properties
Globularity: 0.121527	Sterimol/B1: 3.3706	Sterimol/B2: 3.89557	Sterimol/B3: 4.03271
Sterimol/B4: 6.22575	Sterimol/L: 14.4091

Surface and Volume Properties
Accessible surface: 531.053	Positive charged surface: 370.462	Negative charged surface: 155.194	Volume: 280.25
Hydrophobic surface: 457.061	Hydrophilic surface: 73.992

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:

MMs02293207
NCID-ZINC01654519