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MMsINC code: MMs00047205

Type: Ionized
Formula: C₁₆H₂₄NO₂+

SMILES:

O1CCOC12CCC([NH2+]C(C)c1ccccc1)CC2

InChI:

InChI=1/C16H23NO2/c1-13(14-5-3-2-4-6-14)17-15-7-9-16(10-8-15)18-11-12-19-16/h2-6,13,15,17H,7-12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.449 kcal/mol

Physical Properties
Molecular Weight: 262.373 g/mol	logS: -2.8742	SlogP: 2.0922	Reactive groups: 0

Topological Properties
Globularity: 0.107776	Sterimol/B1: 2.04622	Sterimol/B2: 2.57432	Sterimol/B3: 4.50669
Sterimol/B4: 6.59345	Sterimol/L: 15.8777

Surface and Volume Properties
Accessible surface: 515.525	Positive charged surface: 383.505	Negative charged surface: 132.02	Volume: 279.625
Hydrophobic surface: 470.193	Hydrophilic surface: 45.332

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00047204
APOLLO-ZINC00163524