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MMsINC code: MMs02301092

Type: Ionized
Formula: C₁₆H₂₁N₂O₂+

SMILES:

O(C(=O)C1CCC[NH+](C1)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H20N2O2/c1-20-16(19)12-5-4-8-18(10-12)11-13-9-17-15-7-3-2-6-14(13)15/h2-3,6-7,9,12,17H,4-5,8,10-11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5256 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -2.23887	SlogP: 1.4022	Reactive groups: 0

Topological Properties
Globularity: 0.092292	Sterimol/B1: 3.61383	Sterimol/B2: 3.69666	Sterimol/B3: 3.78393
Sterimol/B4: 5.83941	Sterimol/L: 15.6742

Surface and Volume Properties
Accessible surface: 530.333	Positive charged surface: 383.173	Negative charged surface: 142.792	Volume: 278.25
Hydrophobic surface: 439.18	Hydrophilic surface: 91.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02301091
NCID-ZINC01664908