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MMsINC code: MMs00484488

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C([NH3+])CC(C)C

InChI:

InChI=1/C16H20N2O/c1-11(2)10-14(17)16(19)18-15-9-5-7-12-6-3-4-8-13(12)15/h3-9,11,14H,10,17H2,1-2H3,(H,18,19)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2181 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -4.69124	SlogP: 2.4349	Reactive groups: 0

Topological Properties
Globularity: 0.0656284	Sterimol/B1: 2.42331	Sterimol/B2: 3.69362	Sterimol/B3: 4.85854
Sterimol/B4: 6.25875	Sterimol/L: 14.2739

Surface and Volume Properties
Accessible surface: 519.678	Positive charged surface: 331.255	Negative charged surface: 177.974	Volume: 277
Hydrophobic surface: 398.609	Hydrophilic surface: 121.069

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

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Parent related molecule:

MMs00484487
BACHEM-ZINC02575108