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MMsINC code: MMs01825655

Type: Ionized
Formula: C₁₆H₂₃N₂O+

SMILES:

OC(C[NH+]1CC(CCC1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H22N2O/c1-12-5-4-8-18(10-12)11-16(19)14-9-17-15-7-3-2-6-13(14)15/h2-3,6-7,9,12,16-17,19H,4-5,8,10-11H2,1H3/p+1/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6134 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -2.27522	SlogP: 1.6116	Reactive groups: 0

Topological Properties
Globularity: 0.0714097	Sterimol/B1: 2.48208	Sterimol/B2: 2.86935	Sterimol/B3: 4.90473
Sterimol/B4: 5.62395	Sterimol/L: 15.7857

Surface and Volume Properties
Accessible surface: 521.549	Positive charged surface: 375.298	Negative charged surface: 141.807	Volume: 275.625
Hydrophobic surface: 412.926	Hydrophilic surface: 108.623

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01825654
IBS-ZINC02293753