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MMsINC code: MMs01725366

Type: Neutral
Formula: C₂₀H₃₃N₂O+

SMILES:

OC(CN1CC[N+](CC1)(C)C)(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.709 kcal/mol

Physical Properties
Molecular Weight: 317.497 g/mol	logS: -3.14451	SlogP: 3.158	Reactive groups: 0

Topological Properties
Globularity: 0.152978	Sterimol/B1: 3.6424	Sterimol/B2: 4.08535	Sterimol/B3: 4.54179
Sterimol/B4: 5.81432	Sterimol/L: 15.1952

Surface and Volume Properties
Accessible surface: 562.051	Positive charged surface: 472.013	Negative charged surface: 90.0384	Volume: 343
Hydrophobic surface: 496.032	Hydrophilic surface: 66.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01725367
FDA-ZINC00897263