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MMsINC code: MMs03026752

Type: Ionized
Formula: C₂₁H₃₁N₂O₂+

SMILES:

O=C1N(CCCC[NH+](CC)CC)C(=O)CC12CCCc1c2cccc1

InChI:

InChI=1/C21H30N2O2/c1-3-22(4-2)14-7-8-15-23-19(24)16-21(20(23)25)13-9-11-17-10-5-6-12-18(17)21/h5-6,10,12H,3-4,7-9,11,13-16H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6623 kcal/mol

Physical Properties
Molecular Weight: 343.491 g/mol	logS: -3.79945	SlogP: 1.72447	Reactive groups: 0

Topological Properties
Globularity: 0.0885449	Sterimol/B1: 3.19271	Sterimol/B2: 3.24575	Sterimol/B3: 5.59272
Sterimol/B4: 5.84017	Sterimol/L: 17.5662

Surface and Volume Properties
Accessible surface: 643.291	Positive charged surface: 457.716	Negative charged surface: 185.574	Volume: 365.75
Hydrophobic surface: 533.394	Hydrophilic surface: 109.897

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:

MMs03026751
PUBCHEM-ZINC03628708