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MMsINC code: MMs01221929

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

OC(C[NH+]1CCN(CC1)c1ccccc1)CO

InChI:

InChI=1/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2183 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -0.92955	SlogP: -1.2553	Reactive groups: 0

Topological Properties
Globularity: 0.0595845	Sterimol/B1: 3.06437	Sterimol/B2: 3.51182	Sterimol/B3: 3.66245
Sterimol/B4: 4.00585	Sterimol/L: 16.3559

Surface and Volume Properties
Accessible surface: 479.195	Positive charged surface: 367.346	Negative charged surface: 111.849	Volume: 247.125
Hydrophobic surface: 371.33	Hydrophilic surface: 107.865

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01221928
ENAMINE-ZINC00024947